GENERAL INFO

Title: 000296114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN5
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: -1156.76223193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9105 2.9573 -0.0045 7.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9630 -113.6383 -98.8118 2.9016 -0.0017 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1156.76223243 Eh
Zero-point correction 0.177424 Eh
Thermal correction to Energy 0.190429 Eh
Thermal correction to Enthalpy 0.191373 Eh
Thermal correction to Gibbs Free Energy 0.137109 Eh
Sum of electronic and zero-point Energies -1156.584808 Eh
Sum of electronic and thermal Energies -1156.571803 Eh
Sum of electronic and thermal Enthalpies -1156.570859 Eh
Sum of electronic and thermal Free Energies -1156.625123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9072 -2.9648 -0.0093 7.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6819 -113.6553 -98.8121 -4.0564 -0.0147 -0.0676

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