GENERAL INFO

Title: 000260624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClN3O2
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: -1008.69231901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3052 -1.2842 0.1244 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0645 -88.9792 -77.5058 4.9244 8.5951 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -1008.69232317 Eh
Zero-point correction 0.171365 Eh
Thermal correction to Energy 0.183481 Eh
Thermal correction to Enthalpy 0.184425 Eh
Thermal correction to Gibbs Free Energy 0.130255 Eh
Sum of electronic and zero-point Energies -1008.520959 Eh
Sum of electronic and thermal Energies -1008.508842 Eh
Sum of electronic and thermal Enthalpies -1008.507898 Eh
Sum of electronic and thermal Free Energies -1008.562069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4035 0.7962 -0.4197 4.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0305 -87.2245 -76.8007 -7.8921 -8.7855 1.9705

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