GENERAL INFO

Title: 000137798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -786.897869329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1271 0.0020 -1.9953 1.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0358 -69.7605 -80.1400 0.0005 0.1326 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -786.897868038 Eh
Zero-point correction 0.209561 Eh
Thermal correction to Energy 0.221587 Eh
Thermal correction to Enthalpy 0.222532 Eh
Thermal correction to Gibbs Free Energy 0.171282 Eh
Sum of electronic and zero-point Energies -786.688307 Eh
Sum of electronic and thermal Energies -786.676281 Eh
Sum of electronic and thermal Enthalpies -786.675336 Eh
Sum of electronic and thermal Free Energies -786.726586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1406 0.0005 1.9943 1.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9724 -69.7605 -79.8738 0.0004 -0.2492 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License