GENERAL INFO

Title: 000035145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26623
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: -549.961551761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8486 0.0001 0.2990 0.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4874 -70.9872 -76.0466 -0.0002 5.3294 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -549.961552752 Eh
Zero-point correction 0.170177 Eh
Thermal correction to Energy 0.179612 Eh
Thermal correction to Enthalpy 0.180556 Eh
Thermal correction to Gibbs Free Energy 0.133581 Eh
Sum of electronic and zero-point Energies -549.791375 Eh
Sum of electronic and thermal Energies -549.781941 Eh
Sum of electronic and thermal Enthalpies -549.780997 Eh
Sum of electronic and thermal Free Energies -549.827972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8471 -0.0001 0.3031 0.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4407 -70.9872 -76.1034 -0.0004 -5.3341 -0.0016

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