GENERAL INFO

Title: 000056072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -476.204601327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -4.8259 0.9947 4.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9717 -68.0452 -64.1217 -0.0142 -0.2731 1.8675

JOB |

Energies

Energy Value Units
SCF Done: -476.204603025 Eh
Zero-point correction 0.199910 Eh
Thermal correction to Energy 0.213016 Eh
Thermal correction to Enthalpy 0.213960 Eh
Thermal correction to Gibbs Free Energy 0.158077 Eh
Sum of electronic and zero-point Energies -476.004693 Eh
Sum of electronic and thermal Energies -475.991587 Eh
Sum of electronic and thermal Enthalpies -475.990643 Eh
Sum of electronic and thermal Free Energies -476.046526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.8441 0.9018 4.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9727 -68.5233 -64.0600 -0.0060 0.0174 -1.8546

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