GENERAL INFO

Title: 000012776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1277.24907280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9162 0.0001 0.2023 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1728 -78.1646 -70.0827 0.0002 -0.4876 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1277.24906684 Eh
Zero-point correction 0.098580 Eh
Thermal correction to Energy 0.108203 Eh
Thermal correction to Enthalpy 0.109147 Eh
Thermal correction to Gibbs Free Energy 0.061822 Eh
Sum of electronic and zero-point Energies -1277.150487 Eh
Sum of electronic and thermal Energies -1277.140864 Eh
Sum of electronic and thermal Enthalpies -1277.139920 Eh
Sum of electronic and thermal Free Energies -1277.187244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9188 -0.0001 -0.1611 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4213 -78.1647 -70.0534 -0.0003 0.2971 -0.0004

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