GENERAL INFO

Title: 000219777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128625
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: -1196.04100241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9672 -2.0248 0.1549 2.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3172 -104.2476 -115.1570 6.4621 -0.4961 -0.7773

JOB |

Energies

Energy Value Units
SCF Done: -1196.04100070 Eh
Zero-point correction 0.206302 Eh
Thermal correction to Energy 0.221209 Eh
Thermal correction to Enthalpy 0.222153 Eh
Thermal correction to Gibbs Free Energy 0.162808 Eh
Sum of electronic and zero-point Energies -1195.834699 Eh
Sum of electronic and thermal Energies -1195.819791 Eh
Sum of electronic and thermal Enthalpies -1195.818847 Eh
Sum of electronic and thermal Free Energies -1195.878192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9876 -2.0109 0.0014 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8565 -104.0144 -115.2117 5.4983 0.0050 0.0392

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