GENERAL INFO

Title: 000253285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3
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: -513.103342903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4898 6.0549 0.0012 6.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5606 -77.9011 -73.0157 -8.0022 -0.9475 1.5161

JOB |

Energies

Energy Value Units
SCF Done: -513.103327893 Eh
Zero-point correction 0.185537 Eh
Thermal correction to Energy 0.196396 Eh
Thermal correction to Enthalpy 0.197340 Eh
Thermal correction to Gibbs Free Energy 0.148872 Eh
Sum of electronic and zero-point Energies -512.917791 Eh
Sum of electronic and thermal Energies -512.906932 Eh
Sum of electronic and thermal Enthalpies -512.905988 Eh
Sum of electronic and thermal Free Energies -512.954456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 -6.1240 -0.4786 6.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8489 -79.4776 -72.8683 7.2601 1.3964 0.9032

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