GENERAL INFO

Title: 000108967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 1 S 1
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: -934.576571517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8500 -0.9184 0.0000 1.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1544 -73.6498 -94.8543 9.0451 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -934.576537890 Eh
Zero-point correction 0.161965 Eh
Thermal correction to Energy 0.172577 Eh
Thermal correction to Enthalpy 0.173521 Eh
Thermal correction to Gibbs Free Energy 0.125830 Eh
Sum of electronic and zero-point Energies -934.414573 Eh
Sum of electronic and thermal Energies -934.403961 Eh
Sum of electronic and thermal Enthalpies -934.403017 Eh
Sum of electronic and thermal Free Energies -934.450707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7666 0.9889 0.0000 1.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1843 -72.0352 -94.8544 8.5832 -0.0007 -0.0002

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