GENERAL INFO

Title: 000023327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -550.942606652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2914 -0.5985 -0.5055 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2130 -52.0007 -62.9082 -0.0809 -9.3380 -3.6303

JOB |

Energies

Energy Value Units
SCF Done: -550.942584173 Eh
Zero-point correction 0.146310 Eh
Thermal correction to Energy 0.157431 Eh
Thermal correction to Enthalpy 0.158375 Eh
Thermal correction to Gibbs Free Energy 0.107859 Eh
Sum of electronic and zero-point Energies -550.796274 Eh
Sum of electronic and thermal Energies -550.785153 Eh
Sum of electronic and thermal Enthalpies -550.784209 Eh
Sum of electronic and thermal Free Energies -550.834725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3093 -0.2769 0.7002 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9931 -51.2183 -63.8375 -4.0402 -8.2522 -2.4572

Report data Creative Commons License
This HTML file Creative Commons License