GENERAL INFO

Title: 000236693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN4O
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: -1104.12766821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8825 -3.6729 1.4776 6.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7716 -97.7100 -93.2836 5.3095 9.5095 -8.2755

JOB |

Energies

Energy Value Units
SCF Done: -1104.12758164 Eh
Zero-point correction 0.221397 Eh
Thermal correction to Energy 0.235171 Eh
Thermal correction to Enthalpy 0.236115 Eh
Thermal correction to Gibbs Free Energy 0.180309 Eh
Sum of electronic and zero-point Energies -1103.906184 Eh
Sum of electronic and thermal Energies -1103.892410 Eh
Sum of electronic and thermal Enthalpies -1103.891466 Eh
Sum of electronic and thermal Free Energies -1103.947273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2067 -4.5632 0.9962 6.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6516 -91.5891 -98.4980 1.1997 10.2735 5.8222

Report data Creative Commons License
This HTML file Creative Commons License