GENERAL INFO

Title: 000214562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.394255380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7339 2.2587 -0.1128 5.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3255 -96.9024 -92.9795 -3.7262 -0.2866 0.1875

JOB |

Energies

Energy Value Units
SCF Done: -759.394256299 Eh
Zero-point correction 0.192821 Eh
Thermal correction to Energy 0.206156 Eh
Thermal correction to Enthalpy 0.207100 Eh
Thermal correction to Gibbs Free Energy 0.151943 Eh
Sum of electronic and zero-point Energies -759.201436 Eh
Sum of electronic and thermal Energies -759.188101 Eh
Sum of electronic and thermal Enthalpies -759.187156 Eh
Sum of electronic and thermal Free Energies -759.242313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7334 2.2624 0.0021 5.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4367 -97.3222 -92.9809 -3.9313 -0.0013 -0.0123

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