GENERAL INFO

Title: 000130443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76683
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: -476.953698995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4718 -0.4168 1.0864 2.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9211 -46.6959 -58.0204 -0.7589 1.4953 0.7443

JOB |

Energies

Energy Value Units
SCF Done: -476.953689504 Eh
Zero-point correction 0.164048 Eh
Thermal correction to Energy 0.175036 Eh
Thermal correction to Enthalpy 0.175980 Eh
Thermal correction to Gibbs Free Energy 0.126436 Eh
Sum of electronic and zero-point Energies -476.789642 Eh
Sum of electronic and thermal Energies -476.778653 Eh
Sum of electronic and thermal Enthalpies -476.777709 Eh
Sum of electronic and thermal Free Energies -476.827253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5027 0.7204 -0.8257 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5028 -47.1438 -57.7764 0.0776 -1.7633 2.4479

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