GENERAL INFO

Title: 000015758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 2 O 2
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: -873.683449838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1252 4.3040 0.0022 4.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5284 -50.9421 -58.4376 -1.7645 0.0005 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -873.683441686 Eh
Zero-point correction 0.075249 Eh
Thermal correction to Energy 0.082731 Eh
Thermal correction to Enthalpy 0.083675 Eh
Thermal correction to Gibbs Free Energy 0.042520 Eh
Sum of electronic and zero-point Energies -873.608193 Eh
Sum of electronic and thermal Energies -873.600711 Eh
Sum of electronic and thermal Enthalpies -873.599767 Eh
Sum of electronic and thermal Free Energies -873.640922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6481 -4.4014 0.0022 4.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4217 -52.1640 -58.4373 -2.6815 -0.0016 0.0026

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