GENERAL INFO

Title: 000035669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1609.44137401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -6.6801 -0.2893 6.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1755 -187.6761 -148.0831 0.0613 0.0505 -0.8542

JOB |

Energies

Energy Value Units
SCF Done: -1609.44136879 Eh
Zero-point correction 0.214208 Eh
Thermal correction to Energy 0.234478 Eh
Thermal correction to Enthalpy 0.235422 Eh
Thermal correction to Gibbs Free Energy 0.161508 Eh
Sum of electronic and zero-point Energies -1609.227161 Eh
Sum of electronic and thermal Energies -1609.206891 Eh
Sum of electronic and thermal Enthalpies -1609.205947 Eh
Sum of electronic and thermal Free Energies -1609.279861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.6862 -0.0067 6.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1755 -190.3317 -148.0830 -0.0004 -0.0554 0.0098

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