GENERAL INFO

Title: 000137385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1332.50704435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8756 0.0000 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8118 -89.1050 -109.0284 -0.0002 0.0029 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1332.50704435 Eh
Zero-point correction 0.160527 Eh
Thermal correction to Energy 0.173276 Eh
Thermal correction to Enthalpy 0.174220 Eh
Thermal correction to Gibbs Free Energy 0.118826 Eh
Sum of electronic and zero-point Energies -1332.346517 Eh
Sum of electronic and thermal Energies -1332.333769 Eh
Sum of electronic and thermal Enthalpies -1332.332825 Eh
Sum of electronic and thermal Free Energies -1332.388218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8756 0.0000 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8118 -88.2732 -109.0284 0.0000 -0.0029 0.0003

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