GENERAL INFO

Title: 000196335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 4
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: -588.974579244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2363 1.2290 0.1159 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6426 -56.8822 -60.7257 -0.5589 9.9240 -0.9539

JOB |

Energies

Energy Value Units
SCF Done: -588.974569771 Eh
Zero-point correction 0.150075 Eh
Thermal correction to Energy 0.162523 Eh
Thermal correction to Enthalpy 0.163467 Eh
Thermal correction to Gibbs Free Energy 0.110691 Eh
Sum of electronic and zero-point Energies -588.824494 Eh
Sum of electronic and thermal Energies -588.812047 Eh
Sum of electronic and thermal Enthalpies -588.811103 Eh
Sum of electronic and thermal Free Energies -588.863879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -0.9192 -0.3965 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2044 -58.0833 -59.0058 6.3415 -7.4813 1.2609

Report data Creative Commons License
This HTML file Creative Commons License