GENERAL INFO

Title: 000063763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 3 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: -1249.43822923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7395 4.0418 -0.7018 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1349 -118.6816 -116.8409 -14.0060 -7.1148 -1.5257

JOB |

Energies

Energy Value Units
SCF Done: -1249.43821905 Eh
Zero-point correction 0.195763 Eh
Thermal correction to Energy 0.211656 Eh
Thermal correction to Enthalpy 0.212600 Eh
Thermal correction to Gibbs Free Energy 0.150267 Eh
Sum of electronic and zero-point Energies -1249.242456 Eh
Sum of electronic and thermal Energies -1249.226563 Eh
Sum of electronic and thermal Enthalpies -1249.225619 Eh
Sum of electronic and thermal Free Energies -1249.287952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7823 -4.0553 0.3813 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8054 -118.4857 -116.7504 14.8584 7.1901 -1.7982

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