GENERAL INFO

Title: 000177110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105178
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: -552.003822512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 2.0681 -0.7119 3.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2160 -57.0322 -59.6754 14.9618 -4.1611 0.2184

JOB |

Energies

Energy Value Units
SCF Done: -552.003801898 Eh
Zero-point correction 0.166700 Eh
Thermal correction to Energy 0.178913 Eh
Thermal correction to Enthalpy 0.179857 Eh
Thermal correction to Gibbs Free Energy 0.125738 Eh
Sum of electronic and zero-point Energies -551.837102 Eh
Sum of electronic and thermal Energies -551.824889 Eh
Sum of electronic and thermal Enthalpies -551.823945 Eh
Sum of electronic and thermal Free Energies -551.878064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2350 2.1293 0.0019 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5278 -56.9481 -59.2310 15.7003 1.2903 0.8585

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