GENERAL INFO

Title: 000188989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117371
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: -552.074948367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3188 3.1179 0.6878 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6678 -56.2364 -60.7458 0.3551 2.5423 1.1044

JOB |

Energies

Energy Value Units
SCF Done: -552.074987666 Eh
Zero-point correction 0.168171 Eh
Thermal correction to Energy 0.179829 Eh
Thermal correction to Enthalpy 0.180773 Eh
Thermal correction to Gibbs Free Energy 0.130766 Eh
Sum of electronic and zero-point Energies -551.906816 Eh
Sum of electronic and thermal Energies -551.895159 Eh
Sum of electronic and thermal Enthalpies -551.894215 Eh
Sum of electronic and thermal Free Energies -551.944222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4320 0.9504 -2.9583 3.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1208 -60.3471 -55.7447 2.5702 -0.8198 -1.6655

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