GENERAL INFO

Title: 000082387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 N 3
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: -1238.02347053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 6.3219 0.1943 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7818 -55.3442 -66.7125 1.8640 0.0419 0.4016

JOB |

Energies

Energy Value Units
SCF Done: -1238.02347040 Eh
Zero-point correction 0.072419 Eh
Thermal correction to Energy 0.080430 Eh
Thermal correction to Enthalpy 0.081374 Eh
Thermal correction to Gibbs Free Energy 0.038745 Eh
Sum of electronic and zero-point Energies -1237.951052 Eh
Sum of electronic and thermal Energies -1237.943041 Eh
Sum of electronic and thermal Enthalpies -1237.942097 Eh
Sum of electronic and thermal Free Energies -1237.984725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5087 6.1520 0.0219 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7835 -51.7857 -66.7258 2.4348 0.0045 0.0849

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