GENERAL INFO

Title: 000290196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2ClN3OS
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: -1288.57930802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6007 -4.3789 -0.0009 7.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1108 -87.2347 -76.4470 -1.9754 0.0009 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1288.57932585 Eh
Zero-point correction 0.070182 Eh
Thermal correction to Energy 0.079177 Eh
Thermal correction to Enthalpy 0.080121 Eh
Thermal correction to Gibbs Free Energy 0.035063 Eh
Sum of electronic and zero-point Energies -1288.509144 Eh
Sum of electronic and thermal Energies -1288.500149 Eh
Sum of electronic and thermal Enthalpies -1288.499205 Eh
Sum of electronic and thermal Free Energies -1288.544263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4206 6.5734 -0.0009 7.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3461 -87.3058 -76.4468 3.6797 -0.0006 0.0030

Report data Creative Commons License
This HTML file Creative Commons License