GENERAL INFO

Title: 000271710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O
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: -1165.39800829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3360 5.5665 1.8069 7.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0288 -114.6322 -111.5329 -2.9818 -4.0133 0.5612

JOB |

Energies

Energy Value Units
SCF Done: -1165.39797236 Eh
Zero-point correction 0.263635 Eh
Thermal correction to Energy 0.281874 Eh
Thermal correction to Enthalpy 0.282818 Eh
Thermal correction to Gibbs Free Energy 0.213846 Eh
Sum of electronic and zero-point Energies -1165.134337 Eh
Sum of electronic and thermal Energies -1165.116099 Eh
Sum of electronic and thermal Enthalpies -1165.115154 Eh
Sum of electronic and thermal Free Energies -1165.184126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8504 5.0421 -1.7541 7.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5658 -115.5197 -111.8070 2.1013 -3.8899 0.0566

Report data Creative Commons License
This HTML file Creative Commons License