GENERAL INFO

Title: 000097651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2 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: -897.788255551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0216 0.0216 5.0091 6.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0891 -80.0767 -84.9689 0.0448 12.4564 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -897.788255919 Eh
Zero-point correction 0.187815 Eh
Thermal correction to Energy 0.200501 Eh
Thermal correction to Enthalpy 0.201445 Eh
Thermal correction to Gibbs Free Energy 0.147768 Eh
Sum of electronic and zero-point Energies -897.600441 Eh
Sum of electronic and thermal Energies -897.587755 Eh
Sum of electronic and thermal Enthalpies -897.586811 Eh
Sum of electronic and thermal Free Energies -897.640488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0133 -0.0115 5.0157 6.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0421 -80.0764 -84.9467 -0.0202 11.1529 -0.0082

Report data Creative Commons License
This HTML file Creative Commons License