GENERAL INFO

Title: 000227681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4
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: -665.094560878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9931 0.3151 -2.2139 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6071 -87.9522 -73.2940 7.9595 -2.1805 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -665.094555694 Eh
Zero-point correction 0.162415 Eh
Thermal correction to Energy 0.174540 Eh
Thermal correction to Enthalpy 0.175484 Eh
Thermal correction to Gibbs Free Energy 0.121745 Eh
Sum of electronic and zero-point Energies -664.932141 Eh
Sum of electronic and thermal Energies -664.920016 Eh
Sum of electronic and thermal Enthalpies -664.919072 Eh
Sum of electronic and thermal Free Energies -664.972811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9515 0.2677 -2.2568 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3139 -85.2655 -74.5737 9.4672 3.4730 -4.4621

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