GENERAL INFO

Title: 000089050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56045
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: -549.961516387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 0.2511 3.0148 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3976 -82.9114 -77.6838 -13.8345 8.5789 5.0722

JOB |

Energies

Energy Value Units
SCF Done: -549.961536748 Eh
Zero-point correction 0.168310 Eh
Thermal correction to Energy 0.178792 Eh
Thermal correction to Enthalpy 0.179737 Eh
Thermal correction to Gibbs Free Energy 0.131495 Eh
Sum of electronic and zero-point Energies -549.793227 Eh
Sum of electronic and thermal Energies -549.782744 Eh
Sum of electronic and thermal Enthalpies -549.781800 Eh
Sum of electronic and thermal Free Energies -549.830042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 -0.1612 3.0670 3.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5510 -84.8621 -78.8557 -12.4546 -7.3879 -6.3493

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