GENERAL INFO

Title: 000011864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 3
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: -437.627166238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2695 1.3106 1.4402 5.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7563 -50.1788 -48.2819 -1.5294 -0.7822 3.2549

JOB |

Energies

Energy Value Units
SCF Done: -437.627170058 Eh
Zero-point correction 0.135923 Eh
Thermal correction to Energy 0.145353 Eh
Thermal correction to Enthalpy 0.146297 Eh
Thermal correction to Gibbs Free Energy 0.100726 Eh
Sum of electronic and zero-point Energies -437.491247 Eh
Sum of electronic and thermal Energies -437.481817 Eh
Sum of electronic and thermal Enthalpies -437.480873 Eh
Sum of electronic and thermal Free Energies -437.526444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2400 1.4385 -1.4258 5.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3219 -50.2924 -48.3846 1.8192 -1.0536 -3.1753

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