GENERAL INFO

Title: 000222082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130204
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: -703.023761187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8724 -1.9618 -1.7008 9.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9170 -72.1267 -83.2449 5.1750 3.6109 -1.7514

JOB |

Energies

Energy Value Units
SCF Done: -703.023800416 Eh
Zero-point correction 0.167569 Eh
Thermal correction to Energy 0.180992 Eh
Thermal correction to Enthalpy 0.181936 Eh
Thermal correction to Gibbs Free Energy 0.126345 Eh
Sum of electronic and zero-point Energies -702.856231 Eh
Sum of electronic and thermal Energies -702.842808 Eh
Sum of electronic and thermal Enthalpies -702.841864 Eh
Sum of electronic and thermal Free Energies -702.897455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7612 2.7220 1.1365 9.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9955 -71.3172 -83.5535 -3.7138 -4.1811 -2.2675

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