GENERAL INFO

Title: 000112352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1106.60009062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6550 -3.1056 0.7915 3.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9856 -72.8086 -71.1877 -7.1097 -0.7506 2.5994

JOB |

Energies

Energy Value Units
SCF Done: -1106.60006474 Eh
Zero-point correction 0.169341 Eh
Thermal correction to Energy 0.181645 Eh
Thermal correction to Enthalpy 0.182589 Eh
Thermal correction to Gibbs Free Energy 0.129584 Eh
Sum of electronic and zero-point Energies -1106.430724 Eh
Sum of electronic and thermal Energies -1106.418420 Eh
Sum of electronic and thermal Enthalpies -1106.417476 Eh
Sum of electronic and thermal Free Energies -1106.470481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4443 -3.2896 0.3206 3.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7697 -75.1697 -70.8933 5.3618 -1.6761 0.6102

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