GENERAL INFO

Title: 000080431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50644
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: -747.645094171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 0.0000 -1.5616 1.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3871 -63.5993 -71.1338 -0.0001 -5.6954 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -747.645098641 Eh
Zero-point correction 0.182856 Eh
Thermal correction to Energy 0.193585 Eh
Thermal correction to Enthalpy 0.194530 Eh
Thermal correction to Gibbs Free Energy 0.144330 Eh
Sum of electronic and zero-point Energies -747.462242 Eh
Sum of electronic and thermal Energies -747.451513 Eh
Sum of electronic and thermal Enthalpies -747.450569 Eh
Sum of electronic and thermal Free Energies -747.500769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5776 0.0000 1.5669 1.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9489 -63.5993 -70.9093 0.0000 5.2158 0.0001

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