GENERAL INFO

Title: 000018450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 3 O 2
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: -968.149359798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5294 -0.0008 0.0005 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8339 -74.4917 -68.7355 0.0012 -0.0005 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -968.149359799 Eh
Zero-point correction 0.115992 Eh
Thermal correction to Energy 0.126780 Eh
Thermal correction to Enthalpy 0.127724 Eh
Thermal correction to Gibbs Free Energy 0.078847 Eh
Sum of electronic and zero-point Energies -968.033368 Eh
Sum of electronic and thermal Energies -968.022580 Eh
Sum of electronic and thermal Enthalpies -968.021636 Eh
Sum of electronic and thermal Free Energies -968.070513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5294 0.0000 0.0006 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7474 -74.4917 -68.7355 0.0001 -0.0005 0.0007

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