GENERAL INFO

Title: 000035071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 6
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: -1136.02762479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9195 -1.8621 -0.0731 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4961 -83.7023 -105.5808 5.1491 -0.0712 0.4182

JOB |

Energies

Energy Value Units
SCF Done: -1136.02761165 Eh
Zero-point correction 0.184332 Eh
Thermal correction to Energy 0.198101 Eh
Thermal correction to Enthalpy 0.199045 Eh
Thermal correction to Gibbs Free Energy 0.143094 Eh
Sum of electronic and zero-point Energies -1135.843280 Eh
Sum of electronic and thermal Energies -1135.829511 Eh
Sum of electronic and thermal Enthalpies -1135.828567 Eh
Sum of electronic and thermal Free Energies -1135.884518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1152 1.6379 0.0054 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1033 -81.8867 -105.5888 -4.9738 -0.0122 -0.0320

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