GENERAL INFO

Title: 000079613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -911.597512252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3685 2.8864 -0.0144 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0939 -64.6182 -63.0872 7.5541 0.0403 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -911.597499652 Eh
Zero-point correction 0.077934 Eh
Thermal correction to Energy 0.085266 Eh
Thermal correction to Enthalpy 0.086210 Eh
Thermal correction to Gibbs Free Energy 0.045050 Eh
Sum of electronic and zero-point Energies -911.519566 Eh
Sum of electronic and thermal Energies -911.512233 Eh
Sum of electronic and thermal Enthalpies -911.511289 Eh
Sum of electronic and thermal Free Energies -911.552450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7468 -2.2098 0.0137 5.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6007 -65.7012 -63.0871 -9.1389 -0.0330 -0.0164

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