GENERAL INFO

Title: 000068039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40714
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: -397.783998892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0001 3.4438 -0.0585 3.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2900 -43.9374 -55.8857 -1.8132 0.0882 -0.5780

JOB |

Energies

Energy Value Units
SCF Done: -397.783975942 Eh
Zero-point correction 0.145361 Eh
Thermal correction to Energy 0.153047 Eh
Thermal correction to Enthalpy 0.153991 Eh
Thermal correction to Gibbs Free Energy 0.113351 Eh
Sum of electronic and zero-point Energies -397.638615 Eh
Sum of electronic and thermal Energies -397.630929 Eh
Sum of electronic and thermal Enthalpies -397.629985 Eh
Sum of electronic and thermal Free Energies -397.670625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2084 -3.5805 0.0084 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7922 -43.7106 -55.9019 -0.6431 -0.0868 0.3475

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