GENERAL INFO

Title: 000229429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3
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: -567.946471993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0716 -2.1265 -0.3100 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4269 -66.3308 -63.2184 -12.3912 -0.2441 2.4892

JOB |

Energies

Energy Value Units
SCF Done: -567.946447373 Eh
Zero-point correction 0.142020 Eh
Thermal correction to Energy 0.152835 Eh
Thermal correction to Enthalpy 0.153780 Eh
Thermal correction to Gibbs Free Energy 0.105420 Eh
Sum of electronic and zero-point Energies -567.804428 Eh
Sum of electronic and thermal Energies -567.793612 Eh
Sum of electronic and thermal Enthalpies -567.792668 Eh
Sum of electronic and thermal Free Energies -567.841028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -2.1065 -0.4120 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1272 -69.2437 -63.0802 -13.0831 -1.5123 1.6873

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