GENERAL INFO

Title: 000033778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 4 O 2
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: -1254.18758814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3868 2.8786 0.1214 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1694 -88.7430 -113.6038 12.5714 0.7787 0.6334

JOB |

Energies

Energy Value Units
SCF Done: -1254.18758379 Eh
Zero-point correction 0.212812 Eh
Thermal correction to Energy 0.229489 Eh
Thermal correction to Enthalpy 0.230433 Eh
Thermal correction to Gibbs Free Energy 0.167262 Eh
Sum of electronic and zero-point Energies -1253.974772 Eh
Sum of electronic and thermal Energies -1253.958095 Eh
Sum of electronic and thermal Enthalpies -1253.957151 Eh
Sum of electronic and thermal Free Energies -1254.020322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3762 -2.8862 0.0084 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0433 -88.7637 -113.6134 13.7755 -0.0796 0.0778

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