GENERAL INFO

Title: 000260927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.071636966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 0.2909 0.0910 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9013 -79.8097 -80.3283 -13.8697 0.3477 0.3589

JOB |

Energies

Energy Value Units
SCF Done: -703.071627102 Eh
Zero-point correction 0.168198 Eh
Thermal correction to Energy 0.180663 Eh
Thermal correction to Enthalpy 0.181607 Eh
Thermal correction to Gibbs Free Energy 0.128792 Eh
Sum of electronic and zero-point Energies -702.903429 Eh
Sum of electronic and thermal Energies -702.890964 Eh
Sum of electronic and thermal Enthalpies -702.890020 Eh
Sum of electronic and thermal Free Energies -702.942835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4373 -0.2241 -0.0026 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8120 -80.2343 -80.3128 13.9817 0.0403 0.0514

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