GENERAL INFO

Title: 000272740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO5
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: -816.388430817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8401 0.3747 -2.6526 5.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7599 -81.7571 -91.1750 -1.5183 -1.5081 -0.3974

JOB |

Energies

Energy Value Units
SCF Done: -816.388457115 Eh
Zero-point correction 0.180458 Eh
Thermal correction to Energy 0.194928 Eh
Thermal correction to Enthalpy 0.195872 Eh
Thermal correction to Gibbs Free Energy 0.135817 Eh
Sum of electronic and zero-point Energies -816.208000 Eh
Sum of electronic and thermal Energies -816.193529 Eh
Sum of electronic and thermal Enthalpies -816.192585 Eh
Sum of electronic and thermal Free Energies -816.252640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6269 2.3930 1.8627 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4970 -84.5817 -89.3835 -1.1034 -1.9612 -4.9453

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