GENERAL INFO

Title: 000289118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O2S
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: -1290.83572573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1709 -4.2792 -1.3278 8.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4714 -112.0033 -133.3981 -16.8254 -0.1833 -0.3094

JOB |

Energies

Energy Value Units
SCF Done: -1290.83575292 Eh
Zero-point correction 0.253543 Eh
Thermal correction to Energy 0.271283 Eh
Thermal correction to Enthalpy 0.272227 Eh
Thermal correction to Gibbs Free Energy 0.205864 Eh
Sum of electronic and zero-point Energies -1290.582210 Eh
Sum of electronic and thermal Energies -1290.564470 Eh
Sum of electronic and thermal Enthalpies -1290.563526 Eh
Sum of electronic and thermal Free Energies -1290.629889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5602 -3.5318 1.3699 8.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7604 -110.1725 -133.0067 11.6566 0.9635 -1.7485

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