GENERAL INFO

Title: 000013407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10049
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: -747.641599371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 0.0059 1.9268 1.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0515 -62.9882 -73.5481 0.0054 -0.8949 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -747.641603089 Eh
Zero-point correction 0.182634 Eh
Thermal correction to Energy 0.192541 Eh
Thermal correction to Enthalpy 0.193485 Eh
Thermal correction to Gibbs Free Energy 0.146049 Eh
Sum of electronic and zero-point Energies -747.458969 Eh
Sum of electronic and thermal Energies -747.449062 Eh
Sum of electronic and thermal Enthalpies -747.448118 Eh
Sum of electronic and thermal Free Energies -747.495554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 0.0173 -1.9265 1.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0215 -62.9888 -73.1670 0.0048 -1.3390 0.0777

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