GENERAL INFO

Title: 000029669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 5
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: -1043.85534351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5759 0.8083 -1.4859 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8833 -91.9765 -81.1065 -5.0243 -6.8321 4.9827

JOB |

Energies

Energy Value Units
SCF Done: -1043.85531943 Eh
Zero-point correction 0.181540 Eh
Thermal correction to Energy 0.195287 Eh
Thermal correction to Enthalpy 0.196231 Eh
Thermal correction to Gibbs Free Energy 0.140302 Eh
Sum of electronic and zero-point Energies -1043.673779 Eh
Sum of electronic and thermal Energies -1043.660032 Eh
Sum of electronic and thermal Enthalpies -1043.659088 Eh
Sum of electronic and thermal Free Energies -1043.715017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7070 -1.4578 -0.2084 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0108 -88.0039 -83.6291 1.4172 9.0037 6.3242

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