GENERAL INFO

Title: 000077491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -552.113486269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2989 1.2244 1.6721 2.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3497 -70.0846 -58.7038 -6.8237 -1.7552 -1.8436

JOB |

Energies

Energy Value Units
SCF Done: -552.113486087 Eh
Zero-point correction 0.168738 Eh
Thermal correction to Energy 0.180767 Eh
Thermal correction to Enthalpy 0.181712 Eh
Thermal correction to Gibbs Free Energy 0.129691 Eh
Sum of electronic and zero-point Energies -551.944748 Eh
Sum of electronic and thermal Energies -551.932719 Eh
Sum of electronic and thermal Enthalpies -551.931775 Eh
Sum of electronic and thermal Free Energies -551.983795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 -1.2018 1.6961 2.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4460 -69.9131 -58.7927 -6.9158 1.9025 1.9566

Report data Creative Commons License
This HTML file Creative Commons License