GENERAL INFO

Title: 000081618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -514.264994122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4242 -0.5092 0.0340 2.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6747 -67.1894 -75.0141 -1.2121 0.4284 -1.9153

JOB |

Energies

Energy Value Units
SCF Done: -514.264958515 Eh
Zero-point correction 0.205372 Eh
Thermal correction to Energy 0.217440 Eh
Thermal correction to Enthalpy 0.218384 Eh
Thermal correction to Gibbs Free Energy 0.165911 Eh
Sum of electronic and zero-point Energies -514.059587 Eh
Sum of electronic and thermal Energies -514.047519 Eh
Sum of electronic and thermal Enthalpies -514.046574 Eh
Sum of electronic and thermal Free Energies -514.099048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4374 -0.4402 0.0465 2.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2149 -66.7923 -75.4378 0.7432 0.2758 -0.0023

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