GENERAL INFO

Title: 000021561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 5 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: -1272.43146990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0873 -1.6763 0.0877 3.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2030 -99.7448 -122.6372 -42.3179 1.4151 -2.6955

JOB |

Energies

Energy Value Units
SCF Done: -1272.43145087 Eh
Zero-point correction 0.231187 Eh
Thermal correction to Energy 0.248449 Eh
Thermal correction to Enthalpy 0.249394 Eh
Thermal correction to Gibbs Free Energy 0.184173 Eh
Sum of electronic and zero-point Energies -1272.200264 Eh
Sum of electronic and thermal Energies -1272.183002 Eh
Sum of electronic and thermal Enthalpies -1272.182057 Eh
Sum of electronic and thermal Free Energies -1272.247277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2693 1.2904 0.0157 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3496 -90.1168 -122.8735 -35.6705 -0.0010 -0.0869

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