GENERAL INFO

Title: 000215382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3O2
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: -1238.16936688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9596 -5.3381 0.0012 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9879 -102.6872 -115.4649 -2.2211 0.0128 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1238.16935679 Eh
Zero-point correction 0.222996 Eh
Thermal correction to Energy 0.239057 Eh
Thermal correction to Enthalpy 0.240001 Eh
Thermal correction to Gibbs Free Energy 0.177797 Eh
Sum of electronic and zero-point Energies -1237.946361 Eh
Sum of electronic and thermal Energies -1237.930300 Eh
Sum of electronic and thermal Enthalpies -1237.929356 Eh
Sum of electronic and thermal Free Energies -1237.991560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0262 -5.2880 -0.0007 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2084 -102.2848 -115.4647 0.1848 0.0076 0.0068

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