GENERAL INFO

Title: 000231397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140117
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: -646.480512823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 -0.8666 -0.0134 0.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6373 -85.8312 -76.0591 0.2161 3.9863 2.6538

JOB |

Energies

Energy Value Units
SCF Done: -646.480533799 Eh
Zero-point correction 0.198801 Eh
Thermal correction to Energy 0.212290 Eh
Thermal correction to Enthalpy 0.213234 Eh
Thermal correction to Gibbs Free Energy 0.158685 Eh
Sum of electronic and zero-point Energies -646.281733 Eh
Sum of electronic and thermal Energies -646.268244 Eh
Sum of electronic and thermal Enthalpies -646.267300 Eh
Sum of electronic and thermal Free Energies -646.321848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 -0.8634 0.1889 0.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2423 -86.5555 -73.7783 0.3010 1.9554 -1.1449

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