GENERAL INFO

Title: 000250217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN3
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: -971.305744286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 -1.7256 -0.4541 1.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4292 -68.9725 -83.1060 -4.1092 4.5005 -5.4100

JOB |

Energies

Energy Value Units
SCF Done: -971.305730592 Eh
Zero-point correction 0.156408 Eh
Thermal correction to Energy 0.167446 Eh
Thermal correction to Enthalpy 0.168390 Eh
Thermal correction to Gibbs Free Energy 0.118758 Eh
Sum of electronic and zero-point Energies -971.149323 Eh
Sum of electronic and thermal Energies -971.138285 Eh
Sum of electronic and thermal Enthalpies -971.137341 Eh
Sum of electronic and thermal Free Energies -971.186972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 1.4498 -1.0355 1.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5025 -67.0149 -85.1095 -3.7676 -3.5963 -0.5927

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