GENERAL INFO

Title: 000293019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClN3O
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: -1050.01188591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 5.9079 2.5701 6.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0295 -89.6747 -93.7714 -13.4351 -11.9006 1.2576

JOB |

Energies

Energy Value Units
SCF Done: -1050.01183073 Eh
Zero-point correction 0.224800 Eh
Thermal correction to Energy 0.239955 Eh
Thermal correction to Enthalpy 0.240899 Eh
Thermal correction to Gibbs Free Energy 0.181566 Eh
Sum of electronic and zero-point Energies -1049.787030 Eh
Sum of electronic and thermal Energies -1049.771876 Eh
Sum of electronic and thermal Enthalpies -1049.770931 Eh
Sum of electronic and thermal Free Energies -1049.830265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4569 5.6289 -3.2088 6.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3845 -89.8380 -92.4812 10.7514 -15.0569 -1.4568

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