GENERAL INFO

Title: 000058658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 5 O 4
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: -1692.87927597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4739 8.5699 0.3561 8.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2290 -174.6000 -158.3672 8.7301 7.6440 3.5036

JOB |

Energies

Energy Value Units
SCF Done: -1692.87926155 Eh
Zero-point correction 0.362654 Eh
Thermal correction to Energy 0.388083 Eh
Thermal correction to Enthalpy 0.389028 Eh
Thermal correction to Gibbs Free Energy 0.305228 Eh
Sum of electronic and zero-point Energies -1692.516608 Eh
Sum of electronic and thermal Energies -1692.491178 Eh
Sum of electronic and thermal Enthalpies -1692.490234 Eh
Sum of electronic and thermal Free Energies -1692.574033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2247 -8.0823 -0.1787 8.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5784 -176.0008 -158.2982 -1.7577 -5.8623 4.9714

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