GENERAL INFO

Title: 000250163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3
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: -1009.26890698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0313 5.7762 -1.9308 7.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1413 -93.1856 -90.3563 8.0247 0.2442 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1009.26894181 Eh
Zero-point correction 0.159411 Eh
Thermal correction to Energy 0.170776 Eh
Thermal correction to Enthalpy 0.171721 Eh
Thermal correction to Gibbs Free Energy 0.121421 Eh
Sum of electronic and zero-point Energies -1009.109531 Eh
Sum of electronic and thermal Energies -1009.098165 Eh
Sum of electronic and thermal Enthalpies -1009.097221 Eh
Sum of electronic and thermal Free Energies -1009.147521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5555 5.5275 0.9953 7.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1806 -90.1531 -90.0424 -7.3144 3.5122 0.2202

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