GENERAL INFO

Title: 000230936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5
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: -697.361496163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2327 -4.0516 2.0094 8.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7882 -107.2646 -93.6809 -5.0771 -13.3220 -5.9900

JOB |

Energies

Energy Value Units
SCF Done: -697.361519323 Eh
Zero-point correction 0.181859 Eh
Thermal correction to Energy 0.195690 Eh
Thermal correction to Enthalpy 0.196634 Eh
Thermal correction to Gibbs Free Energy 0.141005 Eh
Sum of electronic and zero-point Energies -697.179661 Eh
Sum of electronic and thermal Energies -697.165830 Eh
Sum of electronic and thermal Enthalpies -697.164885 Eh
Sum of electronic and thermal Free Energies -697.220515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7462 -4.5127 -2.6249 8.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2478 -107.6619 -94.3634 6.4360 -13.6497 3.6967

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