GENERAL INFO

Title: 000116463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1381.14539761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5377 0.9239 1.6624 4.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7295 -118.8307 -125.7462 -24.0360 13.6994 9.1005

JOB |

Energies

Energy Value Units
SCF Done: -1381.14540758 Eh
Zero-point correction 0.179674 Eh
Thermal correction to Energy 0.197255 Eh
Thermal correction to Enthalpy 0.198199 Eh
Thermal correction to Gibbs Free Energy 0.130769 Eh
Sum of electronic and zero-point Energies -1380.965733 Eh
Sum of electronic and thermal Energies -1380.948153 Eh
Sum of electronic and thermal Enthalpies -1380.947209 Eh
Sum of electronic and thermal Free Energies -1381.014638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8485 0.0812 -1.1470 4.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6147 -128.0865 -116.7059 28.0659 2.6915 0.8426

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