GENERAL INFO

Title: 000276676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O2
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: -1240.52958641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1853 1.1060 -0.2199 4.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5436 -117.6062 -113.5920 0.8541 1.3421 -0.6920

JOB |

Energies

Energy Value Units
SCF Done: -1240.52960689 Eh
Zero-point correction 0.266776 Eh
Thermal correction to Energy 0.286116 Eh
Thermal correction to Enthalpy 0.287060 Eh
Thermal correction to Gibbs Free Energy 0.216863 Eh
Sum of electronic and zero-point Energies -1240.262831 Eh
Sum of electronic and thermal Energies -1240.243491 Eh
Sum of electronic and thermal Enthalpies -1240.242547 Eh
Sum of electronic and thermal Free Energies -1240.312744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2259 0.8761 0.4053 4.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0686 -117.3900 -113.4505 0.0696 1.3011 0.3213

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