GENERAL INFO

Title: 000239957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN3
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: -896.354935246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0290 0.9101 1.8034 5.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9500 -71.8889 -72.3505 2.1732 4.2925 -0.8043

JOB |

Energies

Energy Value Units
SCF Done: -896.354907290 Eh
Zero-point correction 0.163849 Eh
Thermal correction to Energy 0.174942 Eh
Thermal correction to Enthalpy 0.175886 Eh
Thermal correction to Gibbs Free Energy 0.125818 Eh
Sum of electronic and zero-point Energies -896.191059 Eh
Sum of electronic and thermal Energies -896.179965 Eh
Sum of electronic and thermal Enthalpies -896.179021 Eh
Sum of electronic and thermal Free Energies -896.229089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3125 1.0614 -0.1585 5.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5009 -71.0549 -71.2032 1.7457 -0.7480 0.6269

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