GENERAL INFO

Title: 000226822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143693
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: -476.881639163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2773 -0.7560 0.3797 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6383 -56.3141 -51.3876 0.2571 2.0442 4.0848

JOB |

Energies

Energy Value Units
SCF Done: -476.881637827 Eh
Zero-point correction 0.163228 Eh
Thermal correction to Energy 0.173925 Eh
Thermal correction to Enthalpy 0.174869 Eh
Thermal correction to Gibbs Free Energy 0.126573 Eh
Sum of electronic and zero-point Energies -476.718410 Eh
Sum of electronic and thermal Energies -476.707713 Eh
Sum of electronic and thermal Enthalpies -476.706769 Eh
Sum of electronic and thermal Free Energies -476.755065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2854 0.7473 0.2617 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4369 -57.0475 -50.7167 0.1971 -2.1492 -3.5827

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