GENERAL INFO

Title: 000199119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 2 N 4
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: -1483.49193258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5162 0.3317 0.0057 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4992 -106.0738 -100.3753 -3.4363 -0.0186 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -1483.49190324 Eh
Zero-point correction 0.113442 Eh
Thermal correction to Energy 0.127228 Eh
Thermal correction to Enthalpy 0.128172 Eh
Thermal correction to Gibbs Free Energy 0.070747 Eh
Sum of electronic and zero-point Energies -1483.378462 Eh
Sum of electronic and thermal Energies -1483.364675 Eh
Sum of electronic and thermal Enthalpies -1483.363731 Eh
Sum of electronic and thermal Free Energies -1483.421156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5009 0.4968 -0.0057 4.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2367 -106.5294 -100.3748 5.1601 -0.0224 -0.0125

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