GENERAL INFO

Title: 000237015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.798298143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2521 -0.1614 -0.0139 1.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9603 -72.0946 -59.1117 14.6620 0.4927 -0.6094

JOB |

Energies

Energy Value Units
SCF Done: -492.798309506 Eh
Zero-point correction 0.137785 Eh
Thermal correction to Energy 0.147657 Eh
Thermal correction to Enthalpy 0.148601 Eh
Thermal correction to Gibbs Free Energy 0.102735 Eh
Sum of electronic and zero-point Energies -492.660525 Eh
Sum of electronic and thermal Energies -492.650652 Eh
Sum of electronic and thermal Enthalpies -492.649708 Eh
Sum of electronic and thermal Free Energies -492.695575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2382 -0.2459 -0.0006 1.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0745 -73.9657 -59.0847 -12.6292 0.0011 -0.0012

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