GENERAL INFO

Title: 000001630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1 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: -1105.27874525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3800 4.3790 0.9139 4.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8788 -73.6600 -67.5539 2.2385 4.6701 2.2383

JOB |

Energies

Energy Value Units
SCF Done: -1105.27876092 Eh
Zero-point correction 0.141059 Eh
Thermal correction to Energy 0.153492 Eh
Thermal correction to Enthalpy 0.154436 Eh
Thermal correction to Gibbs Free Energy 0.099791 Eh
Sum of electronic and zero-point Energies -1105.137702 Eh
Sum of electronic and thermal Energies -1105.125269 Eh
Sum of electronic and thermal Enthalpies -1105.124325 Eh
Sum of electronic and thermal Free Energies -1105.178970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6807 4.3495 -0.4187 4.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8989 -72.0929 -68.3285 -1.5685 4.0975 -2.8268

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