GENERAL INFO

Title: 000256938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3O4
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: -1389.62746103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4144 -3.1003 0.4057 3.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7933 -134.0377 -122.2703 10.5487 -2.9306 0.1373

JOB |

Energies

Energy Value Units
SCF Done: -1389.62747653 Eh
Zero-point correction 0.254025 Eh
Thermal correction to Energy 0.274421 Eh
Thermal correction to Enthalpy 0.275365 Eh
Thermal correction to Gibbs Free Energy 0.200619 Eh
Sum of electronic and zero-point Energies -1389.373452 Eh
Sum of electronic and thermal Energies -1389.353055 Eh
Sum of electronic and thermal Enthalpies -1389.352111 Eh
Sum of electronic and thermal Free Energies -1389.426857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5496 2.9737 0.5113 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7885 -134.5967 -122.2726 11.5799 3.2324 -0.6005

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