GENERAL INFO

Title: 000292138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181331
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: -909.684413115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4413 -2.5776 2.4555 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2133 -120.2325 -115.3915 -12.6941 2.8866 18.0938

JOB |

Energies

Energy Value Units
SCF Done: -909.684403876 Eh
Zero-point correction 0.199111 Eh
Thermal correction to Energy 0.217222 Eh
Thermal correction to Enthalpy 0.218166 Eh
Thermal correction to Gibbs Free Energy 0.150096 Eh
Sum of electronic and zero-point Energies -909.485293 Eh
Sum of electronic and thermal Energies -909.467182 Eh
Sum of electronic and thermal Enthalpies -909.466238 Eh
Sum of electronic and thermal Free Energies -909.534308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5052 -3.4970 -0.0217 4.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8755 -135.7460 -100.6548 -13.1821 -1.3778 -0.0820

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