GENERAL INFO

Title: 000299355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.303199281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2980 -3.8439 -0.5349 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1124 -85.9996 -82.3535 -7.9341 0.2795 -3.1831

JOB |

Energies

Energy Value Units
SCF Done: -683.303209046 Eh
Zero-point correction 0.182110 Eh
Thermal correction to Energy 0.195314 Eh
Thermal correction to Enthalpy 0.196258 Eh
Thermal correction to Gibbs Free Energy 0.140679 Eh
Sum of electronic and zero-point Energies -683.121099 Eh
Sum of electronic and thermal Energies -683.107895 Eh
Sum of electronic and thermal Enthalpies -683.106951 Eh
Sum of electronic and thermal Free Energies -683.162530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2427 3.8143 0.9342 5.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9054 -85.5558 -83.1569 8.3356 0.8120 -3.7307

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