GENERAL INFO

Title: 000264773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N4
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: -1639.38877457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4862 -1.0123 -0.5472 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9280 -119.0102 -123.4418 7.6692 0.8689 -3.8516

JOB |

Energies

Energy Value Units
SCF Done: -1639.38878774 Eh
Zero-point correction 0.208400 Eh
Thermal correction to Energy 0.224444 Eh
Thermal correction to Enthalpy 0.225389 Eh
Thermal correction to Gibbs Free Energy 0.161530 Eh
Sum of electronic and zero-point Energies -1639.180388 Eh
Sum of electronic and thermal Energies -1639.164343 Eh
Sum of electronic and thermal Enthalpies -1639.163399 Eh
Sum of electronic and thermal Free Energies -1639.227258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 -1.1334 0.5947 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6946 -118.3685 -123.4025 -5.8017 0.6804 3.6086

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