GENERAL INFO

Title: 000072986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 4 O 1
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: -1179.07157035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4809 -1.5734 -0.8758 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1596 -100.4409 -100.2143 -4.4977 11.0504 1.0499

JOB |

Energies

Energy Value Units
SCF Done: -1179.07152829 Eh
Zero-point correction 0.208792 Eh
Thermal correction to Energy 0.224756 Eh
Thermal correction to Enthalpy 0.225700 Eh
Thermal correction to Gibbs Free Energy 0.163880 Eh
Sum of electronic and zero-point Energies -1178.862736 Eh
Sum of electronic and thermal Energies -1178.846772 Eh
Sum of electronic and thermal Enthalpies -1178.845828 Eh
Sum of electronic and thermal Free Energies -1178.907648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7443 1.5217 -0.2779 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2884 -98.2555 -102.0454 -1.7185 -11.3685 2.0539

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