GENERAL INFO

Title: 000195230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 7
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: -814.394721016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1294 -1.4167 2.7313 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6381 -89.8681 -79.3532 -2.3555 -10.1744 5.1490

JOB |

Energies

Energy Value Units
SCF Done: -814.394724692 Eh
Zero-point correction 0.161995 Eh
Thermal correction to Energy 0.177172 Eh
Thermal correction to Enthalpy 0.178116 Eh
Thermal correction to Gibbs Free Energy 0.117955 Eh
Sum of electronic and zero-point Energies -814.232730 Eh
Sum of electronic and thermal Energies -814.217553 Eh
Sum of electronic and thermal Enthalpies -814.216608 Eh
Sum of electronic and thermal Free Energies -814.276769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 1.3249 -2.7714 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4254 -89.4516 -82.5266 3.5194 9.3997 5.4231

Report data Creative Commons License
This HTML file Creative Commons License