GENERAL INFO

Title: 000080187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3
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: -476.926235588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4253 -1.2065 -0.0609 1.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9852 -61.7972 -54.1389 2.4194 0.0795 -0.4426

JOB |

Energies

Energy Value Units
SCF Done: -476.926234960 Eh
Zero-point correction 0.162684 Eh
Thermal correction to Energy 0.174388 Eh
Thermal correction to Enthalpy 0.175332 Eh
Thermal correction to Gibbs Free Energy 0.123183 Eh
Sum of electronic and zero-point Energies -476.763551 Eh
Sum of electronic and thermal Energies -476.751847 Eh
Sum of electronic and thermal Enthalpies -476.750903 Eh
Sum of electronic and thermal Free Energies -476.803051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4534 -1.1740 -0.0023 1.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8593 -61.9123 -54.1139 -2.0136 -0.0588 0.0032

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