GENERAL INFO

Title: 000013399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -434.621298813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 0.7868 0.0001 0.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9610 -42.8166 -63.8796 6.4703 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -434.621283834 Eh
Zero-point correction 0.131782 Eh
Thermal correction to Energy 0.139931 Eh
Thermal correction to Enthalpy 0.140875 Eh
Thermal correction to Gibbs Free Energy 0.099364 Eh
Sum of electronic and zero-point Energies -434.489501 Eh
Sum of electronic and thermal Energies -434.481353 Eh
Sum of electronic and thermal Enthalpies -434.480409 Eh
Sum of electronic and thermal Free Energies -434.521920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 -0.8282 0.0001 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8705 -43.9119 -63.8788 7.2186 -0.0002 0.0001

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