GENERAL INFO

Title: 000108578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 2 O 1
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: -798.492298209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6444 -3.7902 -0.0007 5.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4187 -44.8196 -53.1288 -4.7952 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -798.492297320 Eh
Zero-point correction 0.069527 Eh
Thermal correction to Energy 0.076113 Eh
Thermal correction to Enthalpy 0.077057 Eh
Thermal correction to Gibbs Free Energy 0.037940 Eh
Sum of electronic and zero-point Energies -798.422770 Eh
Sum of electronic and thermal Energies -798.416184 Eh
Sum of electronic and thermal Enthalpies -798.415240 Eh
Sum of electronic and thermal Free Energies -798.454357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5412 3.8868 0.0007 5.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2210 -45.3930 -53.1288 7.2206 0.0024 -0.0002

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