GENERAL INFO

Title: 000162026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 5 O 2
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: -1540.04792109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5655 -4.9616 3.1477 12.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0499 -155.9423 -155.0716 -22.1038 19.6157 2.8845

JOB |

Energies

Energy Value Units
SCF Done: -1540.04787872 Eh
Zero-point correction 0.304878 Eh
Thermal correction to Energy 0.328592 Eh
Thermal correction to Enthalpy 0.329536 Eh
Thermal correction to Gibbs Free Energy 0.246564 Eh
Sum of electronic and zero-point Energies -1539.743000 Eh
Sum of electronic and thermal Energies -1539.719287 Eh
Sum of electronic and thermal Enthalpies -1539.718343 Eh
Sum of electronic and thermal Free Energies -1539.801315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8476 -5.3127 -0.5087 12.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0398 -159.5977 -152.2988 34.1383 3.2291 0.9247

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