GENERAL INFO

Title: 000071019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1333.67990419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5420 0.1551 -0.8186 1.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8042 -90.4159 -109.3616 4.1161 -9.0247 1.1629

JOB |

Energies

Energy Value Units
SCF Done: -1333.67988109 Eh
Zero-point correction 0.182538 Eh
Thermal correction to Energy 0.196753 Eh
Thermal correction to Enthalpy 0.197698 Eh
Thermal correction to Gibbs Free Energy 0.137730 Eh
Sum of electronic and zero-point Energies -1333.497343 Eh
Sum of electronic and thermal Energies -1333.483128 Eh
Sum of electronic and thermal Enthalpies -1333.482183 Eh
Sum of electronic and thermal Free Energies -1333.542151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6416 -0.0701 -0.6106 1.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9284 -93.5685 -108.6556 1.8264 4.3259 -7.0918

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