GENERAL INFO

Title: 000231220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3
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: -646.447533281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3095 2.0255 0.0912 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1471 -90.2913 -76.7162 13.1846 -1.3617 2.4809

JOB |

Energies

Energy Value Units
SCF Done: -646.447510653 Eh
Zero-point correction 0.196938 Eh
Thermal correction to Energy 0.211079 Eh
Thermal correction to Enthalpy 0.212023 Eh
Thermal correction to Gibbs Free Energy 0.155327 Eh
Sum of electronic and zero-point Energies -646.250573 Eh
Sum of electronic and thermal Energies -646.236432 Eh
Sum of electronic and thermal Enthalpies -646.235488 Eh
Sum of electronic and thermal Free Energies -646.292184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3583 -2.0160 -0.1193 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6232 -91.1749 -76.6264 -12.6565 1.1297 2.1616

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