GENERAL INFO

Title: 000124446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.193235838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6707 -0.0023 -0.0051 6.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3539 -45.1685 -64.5256 0.0037 0.0157 -0.9522

JOB |

Energies

Energy Value Units
SCF Done: -474.193235761 Eh
Zero-point correction 0.170106 Eh
Thermal correction to Energy 0.180828 Eh
Thermal correction to Enthalpy 0.181772 Eh
Thermal correction to Gibbs Free Energy 0.133475 Eh
Sum of electronic and zero-point Energies -474.023130 Eh
Sum of electronic and thermal Energies -474.012408 Eh
Sum of electronic and thermal Enthalpies -474.011463 Eh
Sum of electronic and thermal Free Energies -474.059760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7158 0.0001 0.0020 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8167 -45.1218 -64.5723 0.0003 0.0017 -0.0371

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