GENERAL INFO

Title: 000262699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO5
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: -626.062682086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3764 -0.4612 2.8084 3.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4368 -60.6192 -63.1459 -1.0064 5.3348 1.5288

JOB |

Energies

Energy Value Units
SCF Done: -626.062652343 Eh
Zero-point correction 0.148908 Eh
Thermal correction to Energy 0.161356 Eh
Thermal correction to Enthalpy 0.162300 Eh
Thermal correction to Gibbs Free Energy 0.109426 Eh
Sum of electronic and zero-point Energies -625.913745 Eh
Sum of electronic and thermal Energies -625.901296 Eh
Sum of electronic and thermal Enthalpies -625.900352 Eh
Sum of electronic and thermal Free Energies -625.953226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4416 -1.4264 -2.4252 3.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8944 -62.1716 -61.5229 3.1743 4.7582 -2.0512

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