GENERAL INFO

Title: 000289647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N6O2
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: -788.848343297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6919 2.3225 -1.6547 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3868 -96.1316 -91.3706 -4.7340 -1.0369 2.6762

JOB |

Energies

Energy Value Units
SCF Done: -788.848336424 Eh
Zero-point correction 0.195290 Eh
Thermal correction to Energy 0.209717 Eh
Thermal correction to Enthalpy 0.210661 Eh
Thermal correction to Gibbs Free Energy 0.152736 Eh
Sum of electronic and zero-point Energies -788.653046 Eh
Sum of electronic and thermal Energies -788.638620 Eh
Sum of electronic and thermal Enthalpies -788.637675 Eh
Sum of electronic and thermal Free Energies -788.695601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7361 2.2237 1.7675 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4344 -96.1411 -91.8094 4.2816 -1.1589 -3.1198

Report data Creative Commons License
This HTML file Creative Commons License