GENERAL INFO

Title: 000069747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1080.71382582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0727 -0.3521 -0.0036 0.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1610 -81.6580 -98.2522 15.4394 -0.1695 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1080.71384512 Eh
Zero-point correction 0.167347 Eh
Thermal correction to Energy 0.179756 Eh
Thermal correction to Enthalpy 0.180700 Eh
Thermal correction to Gibbs Free Energy 0.127326 Eh
Sum of electronic and zero-point Energies -1080.546499 Eh
Sum of electronic and thermal Energies -1080.534089 Eh
Sum of electronic and thermal Enthalpies -1080.533145 Eh
Sum of electronic and thermal Free Energies -1080.586519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 -0.3567 0.0094 0.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0652 -78.5993 -98.2495 -14.1530 -0.0079 0.0183

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