GENERAL INFO

Title: 000009456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -475.054968932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3078 -2.7177 -1.5425 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8527 -60.3593 -69.7273 -2.2345 -5.3817 -0.1854

JOB |

Energies

Energy Value Units
SCF Done: -475.054961024 Eh
Zero-point correction 0.180922 Eh
Thermal correction to Energy 0.191264 Eh
Thermal correction to Enthalpy 0.192209 Eh
Thermal correction to Gibbs Free Energy 0.145208 Eh
Sum of electronic and zero-point Energies -474.874039 Eh
Sum of electronic and thermal Energies -474.863697 Eh
Sum of electronic and thermal Enthalpies -474.862752 Eh
Sum of electronic and thermal Free Energies -474.909753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4307 2.6452 -1.3934 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3358 -60.5792 -70.1739 -1.5284 4.2770 0.7108

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