GENERAL INFO

Title: 000108631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 2
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: -680.698974279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9284 -0.2861 0.5369 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2445 -72.2556 -80.6372 -3.1974 2.0918 4.0118

JOB |

Energies

Energy Value Units
SCF Done: -680.698990694 Eh
Zero-point correction 0.206667 Eh
Thermal correction to Energy 0.219597 Eh
Thermal correction to Enthalpy 0.220541 Eh
Thermal correction to Gibbs Free Energy 0.166421 Eh
Sum of electronic and zero-point Energies -680.492323 Eh
Sum of electronic and thermal Energies -680.479394 Eh
Sum of electronic and thermal Enthalpies -680.478450 Eh
Sum of electronic and thermal Free Energies -680.532570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8109 1.1299 -0.0575 3.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1031 -74.4598 -81.5735 -10.6757 1.5732 -1.4084

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