GENERAL INFO

Title: 000078319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -707.206596735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1508 -1.8803 0.2887 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2346 -57.1441 -64.1946 4.9359 -0.5106 0.0546

JOB |

Energies

Energy Value Units
SCF Done: -707.206613199 Eh
Zero-point correction 0.135058 Eh
Thermal correction to Energy 0.142340 Eh
Thermal correction to Enthalpy 0.143285 Eh
Thermal correction to Gibbs Free Energy 0.103109 Eh
Sum of electronic and zero-point Energies -707.071555 Eh
Sum of electronic and thermal Energies -707.064273 Eh
Sum of electronic and thermal Enthalpies -707.063329 Eh
Sum of electronic and thermal Free Energies -707.103504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 1.8897 0.2528 1.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4912 -55.4322 -64.1797 4.7149 0.4179 -0.0572

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