GENERAL INFO

Title: 000248335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2S
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: -1158.33686981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2646 -3.9902 2.1284 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2168 -111.9853 -109.0051 -5.9845 3.4879 2.3948

JOB |

Energies

Energy Value Units
SCF Done: -1158.33684679 Eh
Zero-point correction 0.203495 Eh
Thermal correction to Energy 0.218563 Eh
Thermal correction to Enthalpy 0.219507 Eh
Thermal correction to Gibbs Free Energy 0.158766 Eh
Sum of electronic and zero-point Energies -1158.133352 Eh
Sum of electronic and thermal Energies -1158.118284 Eh
Sum of electronic and thermal Enthalpies -1158.117339 Eh
Sum of electronic and thermal Free Energies -1158.178081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9783 -3.6545 2.8829 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7543 -110.8818 -111.5943 -8.4353 3.5098 4.1509

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