GENERAL INFO

Title: 000109865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1156.09498671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5730 -6.8338 -0.0109 7.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4688 -100.2789 -93.8977 5.3801 0.0193 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -1156.09495688 Eh
Zero-point correction 0.183784 Eh
Thermal correction to Energy 0.198168 Eh
Thermal correction to Enthalpy 0.199112 Eh
Thermal correction to Gibbs Free Energy 0.140527 Eh
Sum of electronic and zero-point Energies -1155.911173 Eh
Sum of electronic and thermal Energies -1155.896789 Eh
Sum of electronic and thermal Enthalpies -1155.895845 Eh
Sum of electronic and thermal Free Energies -1155.954430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4280 6.5795 -0.0071 7.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3785 -96.5613 -93.8972 6.2881 -0.0260 0.0279

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