GENERAL INFO

Title: 000229184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN3O4S
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: -1822.99831729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5561 -1.4043 0.4827 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4328 -158.0569 -141.7910 -17.3865 -2.2747 14.4671

JOB |

Energies

Energy Value Units
SCF Done: -1822.99830420 Eh
Zero-point correction 0.212226 Eh
Thermal correction to Energy 0.233101 Eh
Thermal correction to Enthalpy 0.234045 Eh
Thermal correction to Gibbs Free Energy 0.157494 Eh
Sum of electronic and zero-point Energies -1822.786078 Eh
Sum of electronic and thermal Energies -1822.765204 Eh
Sum of electronic and thermal Enthalpies -1822.764259 Eh
Sum of electronic and thermal Free Energies -1822.840810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4984 -1.5402 -0.4879 3.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5124 -152.8143 -144.7083 17.6200 -0.0144 -16.3948

Report data Creative Commons License
This HTML file Creative Commons License