GENERAL INFO

Title: 000095026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 N 5 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: -1385.65251934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5316 0.4747 -0.0337 4.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0386 -127.4471 -131.5328 -3.9997 0.0835 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1385.65248353 Eh
Zero-point correction 0.243304 Eh
Thermal correction to Energy 0.262024 Eh
Thermal correction to Enthalpy 0.262968 Eh
Thermal correction to Gibbs Free Energy 0.195328 Eh
Sum of electronic and zero-point Energies -1385.409179 Eh
Sum of electronic and thermal Energies -1385.390460 Eh
Sum of electronic and thermal Enthalpies -1385.389516 Eh
Sum of electronic and thermal Free Energies -1385.457156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4896 0.7764 0.0038 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1038 -126.7212 -131.5342 4.0359 0.0142 0.0053

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