GENERAL INFO

Title: 000144482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 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: -837.645705509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0376 -3.6963 -0.1945 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3358 -84.6756 -73.4166 -5.7257 -0.1236 0.2953

JOB |

Energies

Energy Value Units
SCF Done: -837.645689088 Eh
Zero-point correction 0.154471 Eh
Thermal correction to Energy 0.164558 Eh
Thermal correction to Enthalpy 0.165503 Eh
Thermal correction to Gibbs Free Energy 0.118659 Eh
Sum of electronic and zero-point Energies -837.491218 Eh
Sum of electronic and thermal Energies -837.481131 Eh
Sum of electronic and thermal Enthalpies -837.480187 Eh
Sum of electronic and thermal Free Energies -837.527030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4510 1.3059 0.2969 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7062 -64.1947 -73.3902 -13.4660 0.2206 -0.5110

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