GENERAL INFO

Title: 000299952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN6O4
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: -1554.32487030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1104 -1.9564 -1.0865 6.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4800 -150.7083 -137.1272 -4.6045 9.1607 7.9801

JOB |

Energies

Energy Value Units
SCF Done: -1554.32490493 Eh
Zero-point correction 0.283190 Eh
Thermal correction to Energy 0.304412 Eh
Thermal correction to Enthalpy 0.305356 Eh
Thermal correction to Gibbs Free Energy 0.231490 Eh
Sum of electronic and zero-point Energies -1554.041715 Eh
Sum of electronic and thermal Energies -1554.020493 Eh
Sum of electronic and thermal Enthalpies -1554.019549 Eh
Sum of electronic and thermal Free Energies -1554.093415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8486 -2.6837 -0.9656 6.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3842 -134.7364 -156.8107 3.6483 4.3651 4.7919

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