GENERAL INFO

Title: Anthra-PhSMe-Isolated
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/330
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C28H22S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1876.51837698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1837 -0.0016 -2.7497 2.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0844 -169.4432 -262.4194 3.1735 -38.6411 -42.0239

JOB |

Energies

Energy Value Units
SCF Done: -1876.51837698 Eh
Zero-point correction 0.415677 Eh
Thermal correction to Energy 0.441519 Eh
Thermal correction to Enthalpy 0.442463 Eh
Thermal correction to Gibbs Free Energy 0.354853 Eh
Sum of electronic and zero-point Energies -1876.102700 Eh
Sum of electronic and thermal Energies -1876.076858 Eh
Sum of electronic and thermal Enthalpies -1876.075914 Eh
Sum of electronic and thermal Free Energies -1876.163524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1837 -0.0016 -2.7497 2.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0845 -169.4433 -262.4196 3.1735 -38.6412 -42.0240

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