GENERAL INFO

Title: 000033633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3
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: -721.294723600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5370 -1.5205 -0.0252 2.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9872 -81.9304 -88.3282 4.0416 -0.5283 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -721.294734860 Eh
Zero-point correction 0.189689 Eh
Thermal correction to Energy 0.201633 Eh
Thermal correction to Enthalpy 0.202577 Eh
Thermal correction to Gibbs Free Energy 0.150058 Eh
Sum of electronic and zero-point Energies -721.105046 Eh
Sum of electronic and thermal Energies -721.093102 Eh
Sum of electronic and thermal Enthalpies -721.092158 Eh
Sum of electronic and thermal Free Energies -721.144677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5071 -1.5502 0.0212 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9769 -82.2502 -88.3409 3.9450 -0.0864 -0.0610

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