GENERAL INFO

Title: 000293037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190876
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: -721.232292382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1338 3.5049 0.4622 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8238 -89.9811 -93.2817 -6.3294 -3.9502 -1.7846

JOB |

Energies

Energy Value Units
SCF Done: -721.232269640 Eh
Zero-point correction 0.188632 Eh
Thermal correction to Energy 0.201255 Eh
Thermal correction to Enthalpy 0.202199 Eh
Thermal correction to Gibbs Free Energy 0.148577 Eh
Sum of electronic and zero-point Energies -721.043637 Eh
Sum of electronic and thermal Energies -721.031014 Eh
Sum of electronic and thermal Enthalpies -721.030070 Eh
Sum of electronic and thermal Free Energies -721.083693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1454 -3.3424 -1.1403 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4416 -91.3452 -91.4034 -8.3075 1.9061 1.7585

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