GENERAL INFO

Title: 000058678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 5 O 3
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: -2077.11643015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3926 9.2248 -0.5216 9.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9045 -173.0576 -170.5659 10.8253 -0.1553 -0.3840

JOB |

Energies

Energy Value Units
SCF Done: -2077.11644943 Eh
Zero-point correction 0.348687 Eh
Thermal correction to Energy 0.374250 Eh
Thermal correction to Enthalpy 0.375194 Eh
Thermal correction to Gibbs Free Energy 0.291560 Eh
Sum of electronic and zero-point Energies -2076.767763 Eh
Sum of electronic and thermal Energies -2076.742200 Eh
Sum of electronic and thermal Enthalpies -2076.741255 Eh
Sum of electronic and thermal Free Energies -2076.824889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -9.1206 0.7209 9.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3075 -173.9650 -170.5466 -8.8510 1.3746 -0.3927

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