GENERAL INFO

Title: 000007227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 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: -800.554944822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4451 0.5317 -0.0260 0.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7152 -70.7886 -75.3900 0.6863 -0.1099 -0.1654

JOB |

Energies

Energy Value Units
SCF Done: -800.554935761 Eh
Zero-point correction 0.154295 Eh
Thermal correction to Energy 0.164605 Eh
Thermal correction to Enthalpy 0.165550 Eh
Thermal correction to Gibbs Free Energy 0.117903 Eh
Sum of electronic and zero-point Energies -800.400640 Eh
Sum of electronic and thermal Energies -800.390330 Eh
Sum of electronic and thermal Enthalpies -800.389386 Eh
Sum of electronic and thermal Free Energies -800.437033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 0.5638 0.0048 0.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7259 -70.7443 -75.3960 -1.7906 -0.0121 -0.0081

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