GENERAL INFO

Title: 000227489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN5
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: -1081.84423334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1809 -3.6766 -0.7921 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0939 -106.7801 -93.3593 4.2901 2.7929 -1.0957

JOB |

Energies

Energy Value Units
SCF Done: -1081.84424698 Eh
Zero-point correction 0.186822 Eh
Thermal correction to Energy 0.200923 Eh
Thermal correction to Enthalpy 0.201867 Eh
Thermal correction to Gibbs Free Energy 0.144041 Eh
Sum of electronic and zero-point Energies -1081.657425 Eh
Sum of electronic and thermal Energies -1081.643324 Eh
Sum of electronic and thermal Enthalpies -1081.642380 Eh
Sum of electronic and thermal Free Energies -1081.700206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2140 -3.7326 -0.2604 4.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9071 -104.9887 -93.3740 5.0220 1.9655 0.7162

Report data Creative Commons License
This HTML file Creative Commons License