GENERAL INFO

Title: 000193314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116090
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: -437.716702015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1937 0.1444 -0.7701 1.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7681 -51.5862 -47.7946 1.7268 2.7803 -2.8626

JOB |

Energies

Energy Value Units
SCF Done: -437.716689449 Eh
Zero-point correction 0.136948 Eh
Thermal correction to Energy 0.146357 Eh
Thermal correction to Enthalpy 0.147301 Eh
Thermal correction to Gibbs Free Energy 0.102006 Eh
Sum of electronic and zero-point Energies -437.579742 Eh
Sum of electronic and thermal Energies -437.570332 Eh
Sum of electronic and thermal Enthalpies -437.569388 Eh
Sum of electronic and thermal Free Energies -437.614683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2132 0.1613 0.7355 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5969 -51.1188 -48.3196 -1.5831 2.9558 3.0378

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