GENERAL INFO

Title: 000097412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 3 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: -966.994500207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4865 -1.9472 -0.8609 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2422 -62.3494 -72.8255 -0.4338 5.4597 -0.4386

JOB |

Energies

Energy Value Units
SCF Done: -966.994502766 Eh
Zero-point correction 0.095150 Eh
Thermal correction to Energy 0.105046 Eh
Thermal correction to Enthalpy 0.105990 Eh
Thermal correction to Gibbs Free Energy 0.058473 Eh
Sum of electronic and zero-point Energies -966.899353 Eh
Sum of electronic and thermal Energies -966.889457 Eh
Sum of electronic and thermal Enthalpies -966.888513 Eh
Sum of electronic and thermal Free Energies -966.936030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8983 1.2355 -0.8885 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5759 -62.0681 -73.1273 -0.6990 -5.0731 -0.8980

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