GENERAL INFO

Title: 000290770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O5
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: -909.663652208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3637 -0.2626 -2.0966 2.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3465 -103.7068 -106.0628 5.3512 -0.7686 -2.2951

JOB |

Energies

Energy Value Units
SCF Done: -909.663654334 Eh
Zero-point correction 0.201959 Eh
Thermal correction to Energy 0.218062 Eh
Thermal correction to Enthalpy 0.219007 Eh
Thermal correction to Gibbs Free Energy 0.154993 Eh
Sum of electronic and zero-point Energies -909.461696 Eh
Sum of electronic and thermal Energies -909.445592 Eh
Sum of electronic and thermal Enthalpies -909.444648 Eh
Sum of electronic and thermal Free Energies -909.508661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4019 -0.5586 -2.0116 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0647 -104.1870 -105.2501 5.7066 -1.9126 -2.5318

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