GENERAL INFO

Title: 000149475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -1008.28163249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3357 -1.0701 2.6769 2.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8547 -93.5253 -102.6898 -1.7282 -0.8496 1.5199

JOB |

Energies

Energy Value Units
SCF Done: -1008.28165719 Eh
Zero-point correction 0.209613 Eh
Thermal correction to Energy 0.223825 Eh
Thermal correction to Enthalpy 0.224770 Eh
Thermal correction to Gibbs Free Energy 0.166818 Eh
Sum of electronic and zero-point Energies -1008.072045 Eh
Sum of electronic and thermal Energies -1008.057832 Eh
Sum of electronic and thermal Enthalpies -1008.056888 Eh
Sum of electronic and thermal Free Energies -1008.114839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 -2.4682 1.5256 2.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9357 -98.1216 -98.5258 3.5887 -1.8422 5.0177

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