GENERAL INFO

Title: 000291712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181658
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: -1158.22792645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6423 4.5017 0.7162 5.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6360 -108.8274 -116.8918 16.3044 0.8864 -1.3314

JOB |

Energies

Energy Value Units
SCF Done: -1158.22793787 Eh
Zero-point correction 0.200903 Eh
Thermal correction to Energy 0.216636 Eh
Thermal correction to Enthalpy 0.217580 Eh
Thermal correction to Gibbs Free Energy 0.154611 Eh
Sum of electronic and zero-point Energies -1158.027035 Eh
Sum of electronic and thermal Energies -1158.011302 Eh
Sum of electronic and thermal Enthalpies -1158.010358 Eh
Sum of electronic and thermal Free Energies -1158.073327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3995 -4.6901 0.0244 5.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9469 -112.1834 -116.4858 15.5469 -0.4055 0.3952

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