GENERAL INFO

Title: 000281702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN4
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: -950.415216468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5868 2.0714 1.1574 7.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9432 -74.0235 -78.5869 4.7172 1.7144 1.2503

JOB |

Energies

Energy Value Units
SCF Done: -950.415233241 Eh
Zero-point correction 0.157074 Eh
Thermal correction to Energy 0.169195 Eh
Thermal correction to Enthalpy 0.170139 Eh
Thermal correction to Gibbs Free Energy 0.117242 Eh
Sum of electronic and zero-point Energies -950.258160 Eh
Sum of electronic and thermal Energies -950.246039 Eh
Sum of electronic and thermal Enthalpies -950.245094 Eh
Sum of electronic and thermal Free Energies -950.297991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6450 -2.1776 -0.0088 7.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3306 -73.4830 -78.8427 4.2955 0.0313 0.0074

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