GENERAL INFO

Title: 000039501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -948.321854282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2650 -7.1306 -0.0137 10.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2737 -77.0239 -70.8368 2.0905 -0.0155 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -948.321882850 Eh
Zero-point correction 0.129054 Eh
Thermal correction to Energy 0.140255 Eh
Thermal correction to Enthalpy 0.141199 Eh
Thermal correction to Gibbs Free Energy 0.090428 Eh
Sum of electronic and zero-point Energies -948.192829 Eh
Sum of electronic and thermal Energies -948.181628 Eh
Sum of electronic and thermal Enthalpies -948.180684 Eh
Sum of electronic and thermal Free Energies -948.231455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8320 -8.3439 -0.0137 10.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3327 -81.5566 -70.8365 0.5953 -0.0136 0.0221

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