GENERAL INFO

Title: 000267347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4
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: -1311.07997172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5638 -1.2729 -0.3570 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2501 -116.8003 -109.4376 4.8050 -0.4571 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -1311.07997368 Eh
Zero-point correction 0.198823 Eh
Thermal correction to Energy 0.214816 Eh
Thermal correction to Enthalpy 0.215760 Eh
Thermal correction to Gibbs Free Energy 0.152373 Eh
Sum of electronic and zero-point Energies -1310.881151 Eh
Sum of electronic and thermal Energies -1310.865158 Eh
Sum of electronic and thermal Enthalpies -1310.864213 Eh
Sum of electronic and thermal Free Energies -1310.927600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6281 1.0553 0.4118 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3859 -115.9188 -109.4605 -3.7175 0.3896 -0.4045

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