GENERAL INFO

Title: 000076397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -747.645136901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 0.9684 1.6903 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7524 -63.5937 -72.9210 1.4817 0.4027 -1.9139

JOB |

Energies

Energy Value Units
SCF Done: -747.645128601 Eh
Zero-point correction 0.182277 Eh
Thermal correction to Energy 0.193003 Eh
Thermal correction to Enthalpy 0.193947 Eh
Thermal correction to Gibbs Free Energy 0.144480 Eh
Sum of electronic and zero-point Energies -747.462851 Eh
Sum of electronic and thermal Energies -747.452126 Eh
Sum of electronic and thermal Enthalpies -747.451182 Eh
Sum of electronic and thermal Free Energies -747.500649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 0.2483 1.9294 1.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7572 -63.5302 -72.6016 1.2138 0.5268 1.9980

Report data Creative Commons License
This HTML file Creative Commons License