GENERAL INFO

Title: 000265445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166611
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: -721.368393727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0760 1.5874 -0.9692 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1578 -92.6583 -82.3779 14.4922 4.3610 7.8926

JOB |

Energies

Energy Value Units
SCF Done: -721.368407298 Eh
Zero-point correction 0.189609 Eh
Thermal correction to Energy 0.202765 Eh
Thermal correction to Enthalpy 0.203709 Eh
Thermal correction to Gibbs Free Energy 0.148440 Eh
Sum of electronic and zero-point Energies -721.178798 Eh
Sum of electronic and thermal Energies -721.165642 Eh
Sum of electronic and thermal Enthalpies -721.164698 Eh
Sum of electronic and thermal Free Energies -721.219968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1021 -1.4429 -1.1024 3.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2471 -92.6664 -83.3077 14.6766 -3.7959 -8.0305

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