GENERAL INFO

Title: 000294645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.03483601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0191 -0.2817 -0.1100 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6428 -100.6145 -111.1434 1.0960 0.1669 7.4532

JOB |

Energies

Energy Value Units
SCF Done: -1196.03481359 Eh
Zero-point correction 0.205239 Eh
Thermal correction to Energy 0.220713 Eh
Thermal correction to Enthalpy 0.221657 Eh
Thermal correction to Gibbs Free Energy 0.161121 Eh
Sum of electronic and zero-point Energies -1195.829575 Eh
Sum of electronic and thermal Energies -1195.814101 Eh
Sum of electronic and thermal Enthalpies -1195.813157 Eh
Sum of electronic and thermal Free Energies -1195.873692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 -0.2796 -0.0047 2.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0889 -96.8601 -114.9048 -1.4217 -0.3402 -1.3386

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