GENERAL INFO

Title: 000277794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177443
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: -476.976881921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3128 2.3472 1.0128 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2182 -60.3762 -52.1895 3.6818 0.8286 2.1502

JOB |

Energies

Energy Value Units
SCF Done: -476.976892583 Eh
Zero-point correction 0.163464 Eh
Thermal correction to Energy 0.174121 Eh
Thermal correction to Enthalpy 0.175066 Eh
Thermal correction to Gibbs Free Energy 0.128288 Eh
Sum of electronic and zero-point Energies -476.813429 Eh
Sum of electronic and thermal Energies -476.802771 Eh
Sum of electronic and thermal Enthalpies -476.801827 Eh
Sum of electronic and thermal Free Energies -476.848605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2788 2.5719 0.2762 3.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2309 -56.6449 -55.5378 -2.6288 -0.2468 -4.5236

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