GENERAL INFO

Title: 000297492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O3
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: -1237.15703327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8633 -6.4729 -0.1487 8.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1598 -104.6969 -107.4647 21.2554 -4.2514 1.9970

JOB |

Energies

Energy Value Units
SCF Done: -1237.15704536 Eh
Zero-point correction 0.217469 Eh
Thermal correction to Energy 0.234373 Eh
Thermal correction to Enthalpy 0.235317 Eh
Thermal correction to Gibbs Free Energy 0.169988 Eh
Sum of electronic and zero-point Energies -1236.939576 Eh
Sum of electronic and thermal Energies -1236.922673 Eh
Sum of electronic and thermal Enthalpies -1236.921728 Eh
Sum of electronic and thermal Free Energies -1236.987057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1698 6.1938 0.6936 8.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5722 -103.2164 -107.1069 -24.0137 2.1515 1.4614

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