GENERAL INFO

Title: 000090596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65218
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: -747.639805962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1867 0.0088 1.7998 1.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7770 -64.2129 -72.8286 0.0488 11.0293 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -747.639811846 Eh
Zero-point correction 0.181265 Eh
Thermal correction to Energy 0.190897 Eh
Thermal correction to Enthalpy 0.191841 Eh
Thermal correction to Gibbs Free Energy 0.145216 Eh
Sum of electronic and zero-point Energies -747.458547 Eh
Sum of electronic and thermal Energies -747.448915 Eh
Sum of electronic and thermal Enthalpies -747.447971 Eh
Sum of electronic and thermal Free Energies -747.494596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 -0.0018 1.7893 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4693 -64.2128 -71.5476 0.0056 -10.1789 0.0161

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