GENERAL INFO

Title: 000267318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN4O9
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: -2051.38204889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0756 1.9327 3.2424 7.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5271 -173.7243 -204.4197 4.2674 5.1763 -8.6405

JOB |

Energies

Energy Value Units
SCF Done: -2051.38199678 Eh
Zero-point correction 0.366313 Eh
Thermal correction to Energy 0.398974 Eh
Thermal correction to Enthalpy 0.399918 Eh
Thermal correction to Gibbs Free Energy 0.295560 Eh
Sum of electronic and zero-point Energies -2051.015684 Eh
Sum of electronic and thermal Energies -2050.983023 Eh
Sum of electronic and thermal Enthalpies -2050.982079 Eh
Sum of electronic and thermal Free Energies -2051.086437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7494 4.2414 -0.3341 7.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0512 -182.4298 -198.4467 -14.3606 -0.8094 7.9359

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