GENERAL INFO

Title: 000220475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.279889580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1931 -0.2541 0.7622 8.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5584 -77.8138 -91.1047 10.4350 -7.4391 -1.3881

JOB |

Energies

Energy Value Units
SCF Done: -742.279895702 Eh
Zero-point correction 0.195351 Eh
Thermal correction to Energy 0.210190 Eh
Thermal correction to Enthalpy 0.211134 Eh
Thermal correction to Gibbs Free Energy 0.152121 Eh
Sum of electronic and zero-point Energies -742.084544 Eh
Sum of electronic and thermal Energies -742.069706 Eh
Sum of electronic and thermal Enthalpies -742.068762 Eh
Sum of electronic and thermal Free Energies -742.127774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0832 -1.2618 0.9161 8.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7855 -76.5067 -89.5155 10.5433 -5.0539 2.4991

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