GENERAL INFO

Title: 000230007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2
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: -680.674537528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4510 -3.6864 -0.2439 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3380 -103.1495 -83.9646 -2.7835 -2.4543 0.1973

JOB |

Energies

Energy Value Units
SCF Done: -680.674528594 Eh
Zero-point correction 0.204012 Eh
Thermal correction to Energy 0.219514 Eh
Thermal correction to Enthalpy 0.220458 Eh
Thermal correction to Gibbs Free Energy 0.158735 Eh
Sum of electronic and zero-point Energies -680.470516 Eh
Sum of electronic and thermal Energies -680.455015 Eh
Sum of electronic and thermal Enthalpies -680.454071 Eh
Sum of electronic and thermal Free Energies -680.515794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 3.5665 -0.5120 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1515 -103.1865 -83.9411 -0.9664 2.8596 1.0057

Report data Creative Commons License
This HTML file Creative Commons License