GENERAL INFO

Title: 000264769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167135
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: -1196.05067759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4747 0.7122 -0.0981 9.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4447 -106.1497 -113.5987 2.2414 -0.7940 -4.3125

JOB |

Energies

Energy Value Units
SCF Done: -1196.05066667 Eh
Zero-point correction 0.205093 Eh
Thermal correction to Energy 0.220257 Eh
Thermal correction to Enthalpy 0.221201 Eh
Thermal correction to Gibbs Free Energy 0.161888 Eh
Sum of electronic and zero-point Energies -1195.845574 Eh
Sum of electronic and thermal Energies -1195.830410 Eh
Sum of electronic and thermal Enthalpies -1195.829466 Eh
Sum of electronic and thermal Free Energies -1195.888779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4920 0.4134 -0.1286 9.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4095 -105.7634 -113.7874 1.5834 -0.5279 -4.1663

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