GENERAL INFO

Title: 000265967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN4O2
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: -1253.02552156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3555 2.3486 0.1955 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8437 -97.7350 -111.3231 21.6189 2.0802 0.7191

JOB |

Energies

Energy Value Units
SCF Done: -1253.02554164 Eh
Zero-point correction 0.191430 Eh
Thermal correction to Energy 0.206552 Eh
Thermal correction to Enthalpy 0.207496 Eh
Thermal correction to Gibbs Free Energy 0.147474 Eh
Sum of electronic and zero-point Energies -1252.834111 Eh
Sum of electronic and thermal Energies -1252.818990 Eh
Sum of electronic and thermal Enthalpies -1252.818046 Eh
Sum of electronic and thermal Free Energies -1252.878067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4647 -2.2905 0.0156 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7568 -100.1226 -111.3422 22.3792 -0.0125 0.0131

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