GENERAL INFO

Title: 000192320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1654.84344345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5231 3.6594 -1.2334 12.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3445 -163.4779 -154.5646 31.3605 14.9940 -0.8448

JOB |

Energies

Energy Value Units
SCF Done: -1654.84334243 Eh
Zero-point correction 0.358774 Eh
Thermal correction to Energy 0.383633 Eh
Thermal correction to Enthalpy 0.384577 Eh
Thermal correction to Gibbs Free Energy 0.298720 Eh
Sum of electronic and zero-point Energies -1654.484568 Eh
Sum of electronic and thermal Energies -1654.459709 Eh
Sum of electronic and thermal Enthalpies -1654.458765 Eh
Sum of electronic and thermal Free Energies -1654.544623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5667 3.3465 1.6522 12.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9005 -162.9046 -154.0814 -34.7400 6.8048 -3.4328

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