GENERAL INFO

Title: 000238852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O2
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: -1255.36178484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4674 -3.1985 -1.5237 7.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9611 -113.2090 -116.0758 -1.5891 -15.3610 0.5215

JOB |

Energies

Energy Value Units
SCF Done: -1255.36172275 Eh
Zero-point correction 0.237255 Eh
Thermal correction to Energy 0.252324 Eh
Thermal correction to Enthalpy 0.253268 Eh
Thermal correction to Gibbs Free Energy 0.194153 Eh
Sum of electronic and zero-point Energies -1255.124467 Eh
Sum of electronic and thermal Energies -1255.109399 Eh
Sum of electronic and thermal Enthalpies -1255.108455 Eh
Sum of electronic and thermal Free Energies -1255.167570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4409 2.2871 2.7681 7.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6060 -113.2255 -113.8346 -1.1041 14.3815 0.0163

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