GENERAL INFO

Title: 000032109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 3
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: -971.285810647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2074 -4.9651 0.2306 7.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2159 -75.0049 -84.6979 -6.7911 0.4794 -0.4449

JOB |

Energies

Energy Value Units
SCF Done: -971.285807068 Eh
Zero-point correction 0.155585 Eh
Thermal correction to Energy 0.166935 Eh
Thermal correction to Enthalpy 0.167879 Eh
Thermal correction to Gibbs Free Energy 0.118194 Eh
Sum of electronic and zero-point Energies -971.130222 Eh
Sum of electronic and thermal Energies -971.118872 Eh
Sum of electronic and thermal Enthalpies -971.117928 Eh
Sum of electronic and thermal Free Energies -971.167613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3305 -4.8383 0.0013 7.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2818 -76.3438 -84.7224 7.8438 -0.0013 -0.0008

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