GENERAL INFO

Title: 000089733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -549.952530237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7451 4.6445 0.6763 6.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8509 -72.5215 -80.6171 3.4453 1.4468 1.8479

JOB |

Energies

Energy Value Units
SCF Done: -549.952529816 Eh
Zero-point correction 0.170520 Eh
Thermal correction to Energy 0.180743 Eh
Thermal correction to Enthalpy 0.181687 Eh
Thermal correction to Gibbs Free Energy 0.134809 Eh
Sum of electronic and zero-point Energies -549.782009 Eh
Sum of electronic and thermal Energies -549.771787 Eh
Sum of electronic and thermal Enthalpies -549.770843 Eh
Sum of electronic and thermal Free Energies -549.817721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8344 -4.5809 -0.6057 6.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3804 -73.0465 -80.6994 -2.5990 -1.1198 1.5849

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