GENERAL INFO

Title: 000035092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 N 4
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: -1411.06966857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 1.1933 3.0126 5.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0943 -94.3317 -90.7336 3.0123 -7.7164 -1.6803

JOB |

Energies

Energy Value Units
SCF Done: -1411.06968447 Eh
Zero-point correction 0.172846 Eh
Thermal correction to Energy 0.186576 Eh
Thermal correction to Enthalpy 0.187520 Eh
Thermal correction to Gibbs Free Energy 0.128807 Eh
Sum of electronic and zero-point Energies -1410.896839 Eh
Sum of electronic and thermal Energies -1410.883108 Eh
Sum of electronic and thermal Enthalpies -1410.882164 Eh
Sum of electronic and thermal Free Energies -1410.940877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6680 -2.0496 -2.6214 5.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9638 -92.8305 -88.5349 -5.2185 6.4037 -2.3344

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