GENERAL INFO

Title: 000072418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -1102.07046252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -2.3988 -0.4493 2.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5512 -60.7800 -65.9858 -5.5362 1.7407 2.4348

JOB |

Energies

Energy Value Units
SCF Done: -1102.07047725 Eh
Zero-point correction 0.098741 Eh
Thermal correction to Energy 0.107204 Eh
Thermal correction to Enthalpy 0.108148 Eh
Thermal correction to Gibbs Free Energy 0.064124 Eh
Sum of electronic and zero-point Energies -1101.971736 Eh
Sum of electronic and thermal Energies -1101.963274 Eh
Sum of electronic and thermal Enthalpies -1101.962329 Eh
Sum of electronic and thermal Free Energies -1102.006353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.5654 1.7268 2.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9051 -63.4975 -61.8297 5.3246 1.2541 3.7724

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