GENERAL INFO

Title: 000229046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO4
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: -666.268109638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7567 -1.6416 0.2339 1.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5490 -83.3816 -75.2295 -2.6635 -2.7589 1.5226

JOB |

Energies

Energy Value Units
SCF Done: -666.268116311 Eh
Zero-point correction 0.187463 Eh
Thermal correction to Energy 0.200013 Eh
Thermal correction to Enthalpy 0.200957 Eh
Thermal correction to Gibbs Free Energy 0.146856 Eh
Sum of electronic and zero-point Energies -666.080653 Eh
Sum of electronic and thermal Energies -666.068104 Eh
Sum of electronic and thermal Enthalpies -666.067159 Eh
Sum of electronic and thermal Free Energies -666.121260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7556 -1.6547 0.1170 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5237 -83.6287 -75.1295 -2.5527 -2.9294 0.8599

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