GENERAL INFO

Title: 000126514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -1193.75223510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4447 7.6127 -0.5650 7.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4471 -107.3713 -122.1010 -6.6723 0.2645 -0.0463

JOB |

Energies

Energy Value Units
SCF Done: -1193.75224693 Eh
Zero-point correction 0.230802 Eh
Thermal correction to Energy 0.247314 Eh
Thermal correction to Enthalpy 0.248258 Eh
Thermal correction to Gibbs Free Energy 0.185189 Eh
Sum of electronic and zero-point Energies -1193.521445 Eh
Sum of electronic and thermal Energies -1193.504933 Eh
Sum of electronic and thermal Enthalpies -1193.503989 Eh
Sum of electronic and thermal Free Energies -1193.567058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 7.6354 -0.0035 7.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1727 -106.4665 -122.0313 4.6207 0.0218 0.0197

Report data Creative Commons License
This HTML file Creative Commons License