GENERAL INFO

Title: 000180466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1216.10187040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3295 -3.9141 -0.9271 5.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2709 -110.1187 -102.8004 -0.7958 0.9403 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -1216.10195024 Eh
Zero-point correction 0.209243 Eh
Thermal correction to Energy 0.223968 Eh
Thermal correction to Enthalpy 0.224912 Eh
Thermal correction to Gibbs Free Energy 0.165097 Eh
Sum of electronic and zero-point Energies -1215.892707 Eh
Sum of electronic and thermal Energies -1215.877983 Eh
Sum of electronic and thermal Enthalpies -1215.877038 Eh
Sum of electronic and thermal Free Energies -1215.936853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7605 3.5853 0.5184 5.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3224 -107.6687 -103.6171 -4.5488 0.3451 -2.4161

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