GENERAL INFO

Title: 000229436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141586
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: -646.448815288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4703 -1.7687 0.3250 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9182 -94.7497 -77.5384 -8.6662 0.4436 3.0374

JOB |

Energies

Energy Value Units
SCF Done: -646.448824950 Eh
Zero-point correction 0.197878 Eh
Thermal correction to Energy 0.211508 Eh
Thermal correction to Enthalpy 0.212453 Eh
Thermal correction to Gibbs Free Energy 0.156841 Eh
Sum of electronic and zero-point Energies -646.250947 Eh
Sum of electronic and thermal Energies -646.237316 Eh
Sum of electronic and thermal Enthalpies -646.236372 Eh
Sum of electronic and thermal Free Energies -646.291984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 -1.7886 0.2442 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4436 -95.1598 -77.2663 -8.3996 -0.0792 2.0165

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