GENERAL INFO

Title: 000002966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -552.373581456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6433 2.9124 0.6195 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6696 -69.6559 -79.0430 -10.8387 0.5316 -0.3415

JOB |

Energies

Energy Value Units
SCF Done: -552.373580428 Eh
Zero-point correction 0.216638 Eh
Thermal correction to Energy 0.228027 Eh
Thermal correction to Enthalpy 0.228971 Eh
Thermal correction to Gibbs Free Energy 0.179147 Eh
Sum of electronic and zero-point Energies -552.156943 Eh
Sum of electronic and thermal Energies -552.145553 Eh
Sum of electronic and thermal Enthalpies -552.144609 Eh
Sum of electronic and thermal Free Energies -552.194434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6546 -2.9240 0.5488 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8087 -69.8357 -79.0398 -10.4773 -0.9862 0.8005

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