GENERAL INFO

Title: 000185322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4
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: -530.334628014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 0.5310 -1.9027 5.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1565 -69.1447 -71.7365 0.3976 1.5974 1.8179

JOB |

Energies

Energy Value Units
SCF Done: -530.334636731 Eh
Zero-point correction 0.197140 Eh
Thermal correction to Energy 0.209354 Eh
Thermal correction to Enthalpy 0.210298 Eh
Thermal correction to Gibbs Free Energy 0.158751 Eh
Sum of electronic and zero-point Energies -530.137497 Eh
Sum of electronic and thermal Energies -530.125283 Eh
Sum of electronic and thermal Enthalpies -530.124339 Eh
Sum of electronic and thermal Free Energies -530.175886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8378 0.3662 1.7206 5.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5504 -68.2240 -72.4083 -1.9434 -2.3314 -0.1671

Report data Creative Commons License
This HTML file Creative Commons License