GENERAL INFO

Title: 000057246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -397.725214787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5980 -3.9748 -0.2924 6.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5322 -48.3381 -53.3599 8.5067 0.6367 0.1285

JOB |

Energies

Energy Value Units
SCF Done: -397.725187619 Eh
Zero-point correction 0.146988 Eh
Thermal correction to Energy 0.155534 Eh
Thermal correction to Enthalpy 0.156478 Eh
Thermal correction to Gibbs Free Energy 0.113503 Eh
Sum of electronic and zero-point Energies -397.578199 Eh
Sum of electronic and thermal Energies -397.569654 Eh
Sum of electronic and thermal Enthalpies -397.568710 Eh
Sum of electronic and thermal Free Energies -397.611685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4279 -4.2092 0.2080 6.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1892 -49.3940 -53.3509 -9.9876 0.4292 -0.1468

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