GENERAL INFO

Title: 000237112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N6
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: -678.946101721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6018 -0.0068 -0.0322 1.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8176 -97.6601 -89.6409 -4.3969 0.0273 1.6054

JOB |

Energies

Energy Value Units
SCF Done: -678.946093273 Eh
Zero-point correction 0.234735 Eh
Thermal correction to Energy 0.249458 Eh
Thermal correction to Enthalpy 0.250403 Eh
Thermal correction to Gibbs Free Energy 0.192403 Eh
Sum of electronic and zero-point Energies -678.711358 Eh
Sum of electronic and thermal Energies -678.696635 Eh
Sum of electronic and thermal Enthalpies -678.695691 Eh
Sum of electronic and thermal Free Energies -678.753690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6017 -0.0214 -0.0269 1.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9009 -97.6249 -89.8262 -3.8022 -0.2546 -2.0024

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