GENERAL INFO

Title: 000223805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO3
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: -476.979500577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5567 -0.1880 1.8414 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4231 -57.0921 -54.6867 7.8487 -0.9759 -1.2898

JOB |

Energies

Energy Value Units
SCF Done: -476.979503241 Eh
Zero-point correction 0.165349 Eh
Thermal correction to Energy 0.176218 Eh
Thermal correction to Enthalpy 0.177162 Eh
Thermal correction to Gibbs Free Energy 0.127822 Eh
Sum of electronic and zero-point Energies -476.814154 Eh
Sum of electronic and thermal Energies -476.803285 Eh
Sum of electronic and thermal Enthalpies -476.802341 Eh
Sum of electronic and thermal Free Energies -476.851681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5981 -0.6624 -1.6899 2.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4998 -55.1702 -55.9220 -7.9121 1.3962 1.6732

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