GENERAL INFO

Title: 000121058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92676
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: -1483.49197133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4089 2.0537 -0.0001 5.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1518 -112.2775 -100.3873 -1.2670 -0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1483.49195368 Eh
Zero-point correction 0.113439 Eh
Thermal correction to Energy 0.127209 Eh
Thermal correction to Enthalpy 0.128153 Eh
Thermal correction to Gibbs Free Energy 0.070785 Eh
Sum of electronic and zero-point Energies -1483.378514 Eh
Sum of electronic and thermal Energies -1483.364744 Eh
Sum of electronic and thermal Enthalpies -1483.363800 Eh
Sum of electronic and thermal Free Energies -1483.421169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0236 2.8699 0.0001 5.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6759 -112.3478 -100.3872 -0.0777 -0.0009 -0.0007

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