GENERAL INFO

Title: 000004376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4972
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: -550.932040616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3122 -0.9671 -0.0302 1.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1239 -58.3097 -63.9528 -2.2364 -0.9210 -0.5104

JOB |

Energies

Energy Value Units
SCF Done: -550.932052611 Eh
Zero-point correction 0.145862 Eh
Thermal correction to Energy 0.157168 Eh
Thermal correction to Enthalpy 0.158113 Eh
Thermal correction to Gibbs Free Energy 0.107479 Eh
Sum of electronic and zero-point Energies -550.786191 Eh
Sum of electronic and thermal Energies -550.774884 Eh
Sum of electronic and thermal Enthalpies -550.773940 Eh
Sum of electronic and thermal Free Energies -550.824574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2716 -1.0195 0.0418 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9788 -58.6460 -63.8367 -1.8924 -1.4776 -0.7541

Report data Creative Commons License
This HTML file Creative Commons License