GENERAL INFO

Title: 000244037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.386415425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0052 -0.0280 3.1631 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2409 -95.2050 -77.3975 -11.0988 -5.3287 -0.4936

JOB |

Energies

Energy Value Units
SCF Done: -721.386407405 Eh
Zero-point correction 0.189065 Eh
Thermal correction to Energy 0.202092 Eh
Thermal correction to Enthalpy 0.203036 Eh
Thermal correction to Gibbs Free Energy 0.149827 Eh
Sum of electronic and zero-point Energies -721.197342 Eh
Sum of electronic and thermal Energies -721.184315 Eh
Sum of electronic and thermal Enthalpies -721.183371 Eh
Sum of electronic and thermal Free Energies -721.236580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6419 -1.7653 1.1781 5.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7309 -86.2864 -89.5370 -12.1508 -5.5978 -8.4853

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