GENERAL INFO

Title: 000257084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N4O2
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: -1443.55156914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.1318 4.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1830 -70.4140 -83.3584 8.5356 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1443.55157086 Eh
Zero-point correction 0.097852 Eh
Thermal correction to Energy 0.108621 Eh
Thermal correction to Enthalpy 0.109565 Eh
Thermal correction to Gibbs Free Energy 0.059889 Eh
Sum of electronic and zero-point Energies -1443.453719 Eh
Sum of electronic and thermal Energies -1443.442950 Eh
Sum of electronic and thermal Enthalpies -1443.442006 Eh
Sum of electronic and thermal Free Energies -1443.491681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.1319 4.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4273 -80.1707 -83.1884 17.8014 0.0002 0.0001

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