GENERAL INFO

Title: 000291526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181799
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: -665.091804003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7711 -4.7957 0.9127 4.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3406 -72.7990 -78.5398 -3.7097 -2.0203 -1.0831

JOB |

Energies

Energy Value Units
SCF Done: -665.091737015 Eh
Zero-point correction 0.164312 Eh
Thermal correction to Energy 0.175514 Eh
Thermal correction to Enthalpy 0.176458 Eh
Thermal correction to Gibbs Free Energy 0.126658 Eh
Sum of electronic and zero-point Energies -664.927425 Eh
Sum of electronic and thermal Energies -664.916223 Eh
Sum of electronic and thermal Enthalpies -664.915279 Eh
Sum of electronic and thermal Free Energies -664.965079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 -4.6771 0.8674 4.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9326 -74.8018 -77.7073 -3.9634 -2.2953 -1.5421

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