GENERAL INFO

Title: 000268723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164179
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: -703.202465348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2150 1.5274 -0.1029 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9890 -79.0442 -83.0642 12.2866 -0.3870 -0.0544

JOB |

Energies

Energy Value Units
SCF Done: -703.202448714 Eh
Zero-point correction 0.170075 Eh
Thermal correction to Energy 0.182040 Eh
Thermal correction to Enthalpy 0.182984 Eh
Thermal correction to Gibbs Free Energy 0.131553 Eh
Sum of electronic and zero-point Energies -703.032373 Eh
Sum of electronic and thermal Energies -703.020409 Eh
Sum of electronic and thermal Enthalpies -703.019465 Eh
Sum of electronic and thermal Free Energies -703.070896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 -1.5911 0.0031 2.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1565 -79.8918 -83.0637 -12.1645 0.0366 0.0161

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