GENERAL INFO

Title: 000264772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN5O2
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: -1384.30491815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3248 5.2288 -1.8771 5.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1055 -122.1884 -131.2040 -5.2331 -3.2001 3.3129

JOB |

Energies

Energy Value Units
SCF Done: -1384.30494362 Eh
Zero-point correction 0.218658 Eh
Thermal correction to Energy 0.236078 Eh
Thermal correction to Enthalpy 0.237022 Eh
Thermal correction to Gibbs Free Energy 0.169713 Eh
Sum of electronic and zero-point Energies -1384.086286 Eh
Sum of electronic and thermal Energies -1384.068866 Eh
Sum of electronic and thermal Enthalpies -1384.067922 Eh
Sum of electronic and thermal Free Energies -1384.135231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5962 5.5287 0.2153 5.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1760 -124.6413 -128.5494 8.2775 -5.2635 -4.8506

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