GENERAL INFO

Title: 000226823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143692
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: -476.888034451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7259 0.2747 0.1498 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2273 -52.9841 -56.6051 -7.5638 -2.9622 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -476.888065573 Eh
Zero-point correction 0.162163 Eh
Thermal correction to Energy 0.173073 Eh
Thermal correction to Enthalpy 0.174017 Eh
Thermal correction to Gibbs Free Energy 0.126349 Eh
Sum of electronic and zero-point Energies -476.725902 Eh
Sum of electronic and thermal Energies -476.714993 Eh
Sum of electronic and thermal Enthalpies -476.714049 Eh
Sum of electronic and thermal Free Energies -476.761716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7343 0.1518 0.1066 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2107 -52.4550 -56.5477 -7.6404 -2.1944 -0.3161

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