GENERAL INFO

Title: 000101129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1334.19314385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4287 4.5825 -1.8027 5.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3942 -97.8651 -94.2090 2.2090 -6.1262 -1.4627

JOB |

Energies

Energy Value Units
SCF Done: -1334.19313522 Eh
Zero-point correction 0.209777 Eh
Thermal correction to Energy 0.226775 Eh
Thermal correction to Enthalpy 0.227719 Eh
Thermal correction to Gibbs Free Energy 0.162413 Eh
Sum of electronic and zero-point Energies -1333.983358 Eh
Sum of electronic and thermal Energies -1333.966361 Eh
Sum of electronic and thermal Enthalpies -1333.965416 Eh
Sum of electronic and thermal Free Energies -1334.030722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7586 -4.2700 2.0752 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7841 -96.7284 -93.9058 -2.3022 6.7334 -1.5870

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