GENERAL INFO

Title: 000021061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -763.658292765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4138 0.1804 -1.3532 4.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3568 -61.9702 -71.5618 0.5166 -5.4314 0.3349

JOB |

Energies

Energy Value Units
SCF Done: -763.658268246 Eh
Zero-point correction 0.168309 Eh
Thermal correction to Energy 0.179198 Eh
Thermal correction to Enthalpy 0.180142 Eh
Thermal correction to Gibbs Free Energy 0.131614 Eh
Sum of electronic and zero-point Energies -763.489960 Eh
Sum of electronic and thermal Energies -763.479070 Eh
Sum of electronic and thermal Enthalpies -763.478126 Eh
Sum of electronic and thermal Free Energies -763.526654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4815 0.0068 1.1245 4.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1362 -61.9323 -70.7695 -0.0329 -4.9953 0.0150

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