GENERAL INFO

Title: 000264780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN5O2
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: -1345.05373095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3106 1.9105 -0.1229 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8203 -116.9396 -120.5573 -14.4968 1.3804 -2.0874

JOB |

Energies

Energy Value Units
SCF Done: -1345.05372159 Eh
Zero-point correction 0.190029 Eh
Thermal correction to Energy 0.206220 Eh
Thermal correction to Enthalpy 0.207164 Eh
Thermal correction to Gibbs Free Energy 0.143575 Eh
Sum of electronic and zero-point Energies -1344.863693 Eh
Sum of electronic and thermal Energies -1344.847502 Eh
Sum of electronic and thermal Enthalpies -1344.846558 Eh
Sum of electronic and thermal Free Energies -1344.910146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2770 -1.9191 0.0503 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1607 -116.4740 -120.7160 14.0650 -1.0283 -1.8973

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