GENERAL INFO

Title: 000195132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -878.063599928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 -1.7063 -2.4882 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6361 -85.5170 -73.9477 -2.3893 6.4271 3.3199

JOB |

Energies

Energy Value Units
SCF Done: -878.063616518 Eh
Zero-point correction 0.202218 Eh
Thermal correction to Energy 0.215586 Eh
Thermal correction to Enthalpy 0.216530 Eh
Thermal correction to Gibbs Free Energy 0.158944 Eh
Sum of electronic and zero-point Energies -877.861398 Eh
Sum of electronic and thermal Energies -877.848030 Eh
Sum of electronic and thermal Enthalpies -877.847086 Eh
Sum of electronic and thermal Free Energies -877.904672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 2.2405 2.0041 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6513 -82.9840 -75.3715 1.0480 -7.7245 5.4853

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