GENERAL INFO

Title: 000237486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144452
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: -665.080039198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0613 -0.4956 -5.1874 6.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3109 -89.3381 -75.5809 -1.9379 7.2763 4.0537

JOB |

Energies

Energy Value Units
SCF Done: -665.080033957 Eh
Zero-point correction 0.162513 Eh
Thermal correction to Energy 0.175310 Eh
Thermal correction to Enthalpy 0.176254 Eh
Thermal correction to Gibbs Free Energy 0.121114 Eh
Sum of electronic and zero-point Energies -664.917520 Eh
Sum of electronic and thermal Energies -664.904724 Eh
Sum of electronic and thermal Enthalpies -664.903780 Eh
Sum of electronic and thermal Free Energies -664.958920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0169 0.0777 5.2364 6.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6706 -90.0446 -75.3743 2.5853 7.5710 -2.1759

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