GENERAL INFO

Title: 000282320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O5
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: -1465.89178958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7703 0.2118 1.4732 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1833 -137.8015 -124.4470 -4.8352 2.6080 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -1465.89182025 Eh
Zero-point correction 0.277985 Eh
Thermal correction to Energy 0.301102 Eh
Thermal correction to Enthalpy 0.302046 Eh
Thermal correction to Gibbs Free Energy 0.222201 Eh
Sum of electronic and zero-point Energies -1465.613835 Eh
Sum of electronic and thermal Energies -1465.590719 Eh
Sum of electronic and thermal Enthalpies -1465.589774 Eh
Sum of electronic and thermal Free Energies -1465.669620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7980 -0.0091 1.3967 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5362 -137.3413 -124.7402 -4.6994 2.9795 -0.0917

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