GENERAL INFO

Title: 000074716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 4 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: -982.946003742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 -2.9621 0.1167 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2298 -63.8340 -68.5609 3.5772 -1.0327 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -982.946009303 Eh
Zero-point correction 0.083502 Eh
Thermal correction to Energy 0.092587 Eh
Thermal correction to Enthalpy 0.093531 Eh
Thermal correction to Gibbs Free Energy 0.048275 Eh
Sum of electronic and zero-point Energies -982.862507 Eh
Sum of electronic and thermal Energies -982.853422 Eh
Sum of electronic and thermal Enthalpies -982.852478 Eh
Sum of electronic and thermal Free Energies -982.897734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1432 2.9717 -0.0020 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4252 -63.5126 -68.5166 -3.5938 -0.0045 -0.0266

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