GENERAL INFO

Title: 000242408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12S
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: -747.646856263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 -0.3073 -1.8724 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7131 -63.5825 -71.8243 -1.0087 -1.9009 2.2503

JOB |

Energies

Energy Value Units
SCF Done: -747.646829515 Eh
Zero-point correction 0.182072 Eh
Thermal correction to Energy 0.193067 Eh
Thermal correction to Enthalpy 0.194011 Eh
Thermal correction to Gibbs Free Energy 0.144364 Eh
Sum of electronic and zero-point Energies -747.464758 Eh
Sum of electronic and thermal Energies -747.453763 Eh
Sum of electronic and thermal Enthalpies -747.452819 Eh
Sum of electronic and thermal Free Energies -747.502466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0563 0.8779 1.6821 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5803 -63.1241 -71.8836 1.0620 1.6194 -0.4285

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