GENERAL INFO

Title: 000285584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN3O3S
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: -1748.02203947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3419 0.6501 -0.9283 7.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4053 -154.9218 -130.8416 -11.6457 8.3687 9.8996

JOB |

Energies

Energy Value Units
SCF Done: -1748.02206640 Eh
Zero-point correction 0.210740 Eh
Thermal correction to Energy 0.230225 Eh
Thermal correction to Enthalpy 0.231169 Eh
Thermal correction to Gibbs Free Energy 0.157397 Eh
Sum of electronic and zero-point Energies -1747.811326 Eh
Sum of electronic and thermal Energies -1747.791841 Eh
Sum of electronic and thermal Enthalpies -1747.790897 Eh
Sum of electronic and thermal Free Energies -1747.864670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3866 0.7940 -0.0022 7.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4175 -157.4635 -126.9092 10.8498 0.2015 -0.0337

Report data Creative Commons License
This HTML file Creative Commons License