GENERAL INFO

Title: 000085538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54185
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: -552.096988926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2514 5.5380 -1.2129 5.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4048 -59.5181 -59.6547 6.6637 -5.0904 1.8900

JOB |

Energies

Energy Value Units
SCF Done: -552.096986515 Eh
Zero-point correction 0.168662 Eh
Thermal correction to Energy 0.181003 Eh
Thermal correction to Enthalpy 0.181947 Eh
Thermal correction to Gibbs Free Energy 0.128173 Eh
Sum of electronic and zero-point Energies -551.928324 Eh
Sum of electronic and thermal Energies -551.915984 Eh
Sum of electronic and thermal Enthalpies -551.915040 Eh
Sum of electronic and thermal Free Energies -551.968814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2447 -5.4030 -1.7219 5.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5494 -59.6735 -59.9437 6.4541 5.8180 -1.9000

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