GENERAL INFO

Title: 000272442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN4O2
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: -1407.60855925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7928 3.2483 -0.5195 5.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0712 -128.8083 -137.4809 4.8506 -2.1903 -2.7088

JOB |

Energies

Energy Value Units
SCF Done: -1407.60856834 Eh
Zero-point correction 0.260124 Eh
Thermal correction to Energy 0.278248 Eh
Thermal correction to Enthalpy 0.279192 Eh
Thermal correction to Gibbs Free Energy 0.212109 Eh
Sum of electronic and zero-point Energies -1407.348444 Eh
Sum of electronic and thermal Energies -1407.330321 Eh
Sum of electronic and thermal Enthalpies -1407.329377 Eh
Sum of electronic and thermal Free Energies -1407.396459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0279 -2.8503 0.6242 5.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7953 -128.8826 -137.3594 -7.7503 2.7293 -2.7590

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