GENERAL INFO

Title: 000212273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN5O2
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: -1461.65203894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 -7.0407 -0.2308 7.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4588 -129.4143 -133.7994 -10.8552 7.8638 4.6815

JOB |

Energies

Energy Value Units
SCF Done: -1461.65198848 Eh
Zero-point correction 0.252906 Eh
Thermal correction to Energy 0.271461 Eh
Thermal correction to Enthalpy 0.272405 Eh
Thermal correction to Gibbs Free Energy 0.203374 Eh
Sum of electronic and zero-point Energies -1461.399083 Eh
Sum of electronic and thermal Energies -1461.380528 Eh
Sum of electronic and thermal Enthalpies -1461.379584 Eh
Sum of electronic and thermal Free Energies -1461.448615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3227 7.0336 -0.3219 7.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6272 -129.2393 -132.6427 9.5667 -7.1742 2.8835

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