GENERAL INFO

Title: 000250730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN3O2
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: -1124.01606728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0582 -2.0480 -0.0328 6.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3717 -93.2629 -94.6998 11.4843 -4.8055 2.7869

JOB |

Energies

Energy Value Units
SCF Done: -1124.01601659 Eh
Zero-point correction 0.207017 Eh
Thermal correction to Energy 0.222604 Eh
Thermal correction to Enthalpy 0.223548 Eh
Thermal correction to Gibbs Free Energy 0.163854 Eh
Sum of electronic and zero-point Energies -1123.809000 Eh
Sum of electronic and thermal Energies -1123.793413 Eh
Sum of electronic and thermal Enthalpies -1123.792469 Eh
Sum of electronic and thermal Free Energies -1123.852163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0076 -2.1735 -0.2887 6.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3201 -94.2493 -93.6100 11.2895 -2.3341 2.6684

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