GENERAL INFO

Title: 000081091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1234.59270812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2579 -6.8083 -0.0082 8.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0716 -111.1794 -106.0431 12.0466 0.0385 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1234.59272245 Eh
Zero-point correction 0.239195 Eh
Thermal correction to Energy 0.256684 Eh
Thermal correction to Enthalpy 0.257628 Eh
Thermal correction to Gibbs Free Energy 0.191364 Eh
Sum of electronic and zero-point Energies -1234.353528 Eh
Sum of electronic and thermal Energies -1234.336039 Eh
Sum of electronic and thermal Enthalpies -1234.335095 Eh
Sum of electronic and thermal Free Energies -1234.401358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7701 6.4585 -0.0088 8.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6930 -107.9492 -106.0440 12.0717 -0.0412 -0.0013

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