GENERAL INFO

Title: 000082019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52534
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: -552.107831579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6709 2.1468 2.8920 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1298 -61.4323 -59.5480 13.5835 0.2784 -0.9759

JOB |

Energies

Energy Value Units
SCF Done: -552.107817463 Eh
Zero-point correction 0.169008 Eh
Thermal correction to Energy 0.181351 Eh
Thermal correction to Enthalpy 0.182295 Eh
Thermal correction to Gibbs Free Energy 0.128395 Eh
Sum of electronic and zero-point Energies -551.938810 Eh
Sum of electronic and thermal Energies -551.926467 Eh
Sum of electronic and thermal Enthalpies -551.925522 Eh
Sum of electronic and thermal Free Energies -551.979422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7083 -2.2950 2.7531 3.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9218 -62.0893 -59.3009 13.3901 0.5419 1.0281

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