GENERAL INFO

Title: 000012652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 5
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: -1159.22631523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5348 -2.4602 0.3739 4.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4288 -90.3181 -110.7611 -1.2566 0.0504 -1.7385

JOB |

Energies

Energy Value Units
SCF Done: -1159.22632523 Eh
Zero-point correction 0.222495 Eh
Thermal correction to Energy 0.238070 Eh
Thermal correction to Enthalpy 0.239014 Eh
Thermal correction to Gibbs Free Energy 0.177976 Eh
Sum of electronic and zero-point Energies -1159.003830 Eh
Sum of electronic and thermal Energies -1158.988255 Eh
Sum of electronic and thermal Enthalpies -1158.987311 Eh
Sum of electronic and thermal Free Energies -1159.048349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5731 -2.3957 0.4251 4.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9441 -89.9673 -110.6560 -2.6972 0.3500 -2.2731

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