GENERAL INFO

Title: 000074491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1029.09602482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -3.5696 0.0043 3.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6255 -90.2797 -108.1349 5.1104 0.0045 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1029.09602469 Eh
Zero-point correction 0.205861 Eh
Thermal correction to Energy 0.218487 Eh
Thermal correction to Enthalpy 0.219431 Eh
Thermal correction to Gibbs Free Energy 0.167276 Eh
Sum of electronic and zero-point Energies -1028.890163 Eh
Sum of electronic and thermal Energies -1028.877538 Eh
Sum of electronic and thermal Enthalpies -1028.876594 Eh
Sum of electronic and thermal Free Energies -1028.928749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1993 3.5544 0.0028 3.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6506 -89.6706 -108.1348 4.8534 -0.0071 -0.0142

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