GENERAL INFO

Title: 000165503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 N 6 O 1
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: -1136.13546680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0186 5.6594 -0.0969 8.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4001 -98.5079 -93.2994 -1.8379 1.1103 0.2450

JOB |

Energies

Energy Value Units
SCF Done: -1136.13546665 Eh
Zero-point correction 0.193186 Eh
Thermal correction to Energy 0.208078 Eh
Thermal correction to Enthalpy 0.209022 Eh
Thermal correction to Gibbs Free Energy 0.149535 Eh
Sum of electronic and zero-point Energies -1135.942281 Eh
Sum of electronic and thermal Energies -1135.927389 Eh
Sum of electronic and thermal Enthalpies -1135.926444 Eh
Sum of electronic and thermal Free Energies -1135.985931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9829 -5.6979 -0.0270 8.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2013 -96.3042 -93.3212 -2.6133 -1.2835 -0.1098

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