GENERAL INFO

Title: 000226820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143695
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: -476.880703833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5365 1.5908 2.8627 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1844 -53.9825 -55.3495 2.3132 2.2248 -1.2655

JOB |

Energies

Energy Value Units
SCF Done: -476.880692775 Eh
Zero-point correction 0.163531 Eh
Thermal correction to Energy 0.174272 Eh
Thermal correction to Enthalpy 0.175216 Eh
Thermal correction to Gibbs Free Energy 0.126122 Eh
Sum of electronic and zero-point Energies -476.717161 Eh
Sum of electronic and thermal Energies -476.706421 Eh
Sum of electronic and thermal Enthalpies -476.705477 Eh
Sum of electronic and thermal Free Energies -476.754571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5274 -1.0876 -3.1024 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9175 -53.5594 -55.8702 -1.7626 -3.0026 -0.9741

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