GENERAL INFO

Title: 000020767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 N 4 O 1
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: -987.569494292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6692 -2.5867 0.0119 7.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6963 -72.6914 -76.9206 3.4347 0.0014 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -987.569484610 Eh
Zero-point correction 0.157103 Eh
Thermal correction to Energy 0.169517 Eh
Thermal correction to Enthalpy 0.170461 Eh
Thermal correction to Gibbs Free Energy 0.116764 Eh
Sum of electronic and zero-point Energies -987.412382 Eh
Sum of electronic and thermal Energies -987.399968 Eh
Sum of electronic and thermal Enthalpies -987.399023 Eh
Sum of electronic and thermal Free Energies -987.452721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1120 0.7734 -0.0119 7.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7019 -71.0927 -76.9201 -0.5950 -0.0034 0.0250

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