GENERAL INFO

Title: 000079479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 1 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: -778.642399767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1285 0.0001 0.0002 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8896 -53.3430 -55.1174 0.0002 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -778.642399765 Eh
Zero-point correction 0.082205 Eh
Thermal correction to Energy 0.089016 Eh
Thermal correction to Enthalpy 0.089961 Eh
Thermal correction to Gibbs Free Energy 0.050710 Eh
Sum of electronic and zero-point Energies -778.560195 Eh
Sum of electronic and thermal Energies -778.553383 Eh
Sum of electronic and thermal Enthalpies -778.552439 Eh
Sum of electronic and thermal Free Energies -778.591690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1285 0.0000 0.0002 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2342 -53.3430 -55.1174 0.0000 0.0009 0.0000

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