GENERAL INFO

Title: 000240806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148388
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: -1156.80486494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8490 -0.8300 -0.0224 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3433 -80.0907 -109.2830 15.7380 0.9270 1.6774

JOB |

Energies

Energy Value Units
SCF Done: -1156.80486551 Eh
Zero-point correction 0.177108 Eh
Thermal correction to Energy 0.191614 Eh
Thermal correction to Enthalpy 0.192558 Eh
Thermal correction to Gibbs Free Energy 0.134297 Eh
Sum of electronic and zero-point Energies -1156.627757 Eh
Sum of electronic and thermal Energies -1156.613252 Eh
Sum of electronic and thermal Enthalpies -1156.612308 Eh
Sum of electronic and thermal Free Energies -1156.670569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8902 -0.6710 0.0386 2.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7595 -78.5971 -109.3748 11.7830 -0.0466 -0.0568

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