GENERAL INFO

Title: 000254005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157821
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: -721.209095890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1828 0.0202 0.7582 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3676 -86.8766 -92.6861 -4.1201 7.8036 6.0283

JOB |

Energies

Energy Value Units
SCF Done: -721.209087957 Eh
Zero-point correction 0.183223 Eh
Thermal correction to Energy 0.197804 Eh
Thermal correction to Enthalpy 0.198748 Eh
Thermal correction to Gibbs Free Energy 0.139306 Eh
Sum of electronic and zero-point Energies -721.025865 Eh
Sum of electronic and thermal Energies -721.011284 Eh
Sum of electronic and thermal Enthalpies -721.010340 Eh
Sum of electronic and thermal Free Energies -721.069782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1666 0.2805 -0.7525 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8149 -89.6688 -90.6670 4.8289 -6.2426 7.1845

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