GENERAL INFO

Title: 000266960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165495
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: -703.027395097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9034 5.0993 -2.4634 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4189 -88.7445 -82.2999 5.0139 3.7572 -1.8740

JOB |

Energies

Energy Value Units
SCF Done: -703.027416194 Eh
Zero-point correction 0.170736 Eh
Thermal correction to Energy 0.182520 Eh
Thermal correction to Enthalpy 0.183464 Eh
Thermal correction to Gibbs Free Energy 0.131495 Eh
Sum of electronic and zero-point Energies -702.856680 Eh
Sum of electronic and thermal Energies -702.844896 Eh
Sum of electronic and thermal Enthalpies -702.843952 Eh
Sum of electronic and thermal Free Energies -702.895921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6651 5.2174 1.7004 5.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2680 -85.1922 -82.2316 -8.1524 5.6840 2.1545

Report data Creative Commons License
This HTML file Creative Commons License