GENERAL INFO

Title: 000184537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 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: -1215.79984309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4882 6.3404 -0.8304 6.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7424 -122.1160 -126.3873 -0.2625 3.0719 -5.0895

JOB |

Energies

Energy Value Units
SCF Done: -1215.79982443 Eh
Zero-point correction 0.248860 Eh
Thermal correction to Energy 0.266629 Eh
Thermal correction to Enthalpy 0.267573 Eh
Thermal correction to Gibbs Free Energy 0.200314 Eh
Sum of electronic and zero-point Energies -1215.550964 Eh
Sum of electronic and thermal Energies -1215.533196 Eh
Sum of electronic and thermal Enthalpies -1215.532252 Eh
Sum of electronic and thermal Free Energies -1215.599511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3059 6.1356 -2.0299 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9316 -122.9290 -124.5127 0.6757 4.7669 -4.7777

Report data Creative Commons License
This HTML file Creative Commons License