GENERAL INFO

Title: 000248186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3
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: -549.899417589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0547 -4.0875 -2.2414 5.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5027 -78.0520 -79.3025 -8.3779 -2.0514 -1.1301

JOB |

Energies

Energy Value Units
SCF Done: -549.899463149 Eh
Zero-point correction 0.169270 Eh
Thermal correction to Energy 0.179311 Eh
Thermal correction to Enthalpy 0.180255 Eh
Thermal correction to Gibbs Free Energy 0.133418 Eh
Sum of electronic and zero-point Energies -549.730193 Eh
Sum of electronic and thermal Energies -549.720152 Eh
Sum of electronic and thermal Enthalpies -549.719208 Eh
Sum of electronic and thermal Free Energies -549.766045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0251 -4.4553 1.4145 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8719 -78.6213 -78.4736 7.7631 -1.4527 0.2793

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