GENERAL INFO

Title: 000243294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147819
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: -721.384249913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1512 1.0264 -0.5609 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8970 -94.7509 -87.7038 10.9778 -0.9282 -7.2149

JOB |

Energies

Energy Value Units
SCF Done: -721.384235439 Eh
Zero-point correction 0.189702 Eh
Thermal correction to Energy 0.202709 Eh
Thermal correction to Enthalpy 0.203653 Eh
Thermal correction to Gibbs Free Energy 0.148610 Eh
Sum of electronic and zero-point Energies -721.194533 Eh
Sum of electronic and thermal Energies -721.181526 Eh
Sum of electronic and thermal Enthalpies -721.180582 Eh
Sum of electronic and thermal Free Energies -721.235626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1867 0.8009 0.7076 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8796 -97.5334 -85.9244 -10.3388 -2.6144 5.9784

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