GENERAL INFO

Title: 000283030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N4O
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: -1368.43124591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4928 1.4953 0.0852 2.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7735 -67.8859 -79.0337 11.5483 -0.0315 -0.5533

JOB |

Energies

Energy Value Units
SCF Done: -1368.43126179 Eh
Zero-point correction 0.093370 Eh
Thermal correction to Energy 0.103578 Eh
Thermal correction to Enthalpy 0.104522 Eh
Thermal correction to Gibbs Free Energy 0.057403 Eh
Sum of electronic and zero-point Energies -1368.337892 Eh
Sum of electronic and thermal Energies -1368.327684 Eh
Sum of electronic and thermal Enthalpies -1368.326740 Eh
Sum of electronic and thermal Free Energies -1368.373859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6901 1.2704 0.0129 2.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0653 -65.2761 -79.0330 -9.3532 0.0557 -0.0462

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