GENERAL INFO

Title: 000159644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -969.012961824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0294 0.8100 -0.0003 1.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2210 -79.7304 -95.4470 16.4866 -0.8613 -0.6308

JOB |

Energies

Energy Value Units
SCF Done: -969.012960706 Eh
Zero-point correction 0.180913 Eh
Thermal correction to Energy 0.194099 Eh
Thermal correction to Enthalpy 0.195044 Eh
Thermal correction to Gibbs Free Energy 0.140285 Eh
Sum of electronic and zero-point Energies -968.832047 Eh
Sum of electronic and thermal Energies -968.818861 Eh
Sum of electronic and thermal Enthalpies -968.817917 Eh
Sum of electronic and thermal Free Energies -968.872675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -0.7845 0.0149 1.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6343 -79.0976 -95.4723 17.3896 0.1157 0.0082

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