GENERAL INFO

Title: 000191858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 4
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: -511.651834669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2091 -2.6093 0.8756 3.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3653 -61.6947 -53.2796 -6.1736 4.2744 -1.2592

JOB |

Energies

Energy Value Units
SCF Done: -511.651847694 Eh
Zero-point correction 0.116723 Eh
Thermal correction to Energy 0.127109 Eh
Thermal correction to Enthalpy 0.128053 Eh
Thermal correction to Gibbs Free Energy 0.079750 Eh
Sum of electronic and zero-point Energies -511.535125 Eh
Sum of electronic and thermal Energies -511.524739 Eh
Sum of electronic and thermal Enthalpies -511.523794 Eh
Sum of electronic and thermal Free Energies -511.572097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0153 -2.2713 1.6874 3.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4846 -61.3657 -50.8649 -5.3228 6.8792 -0.2056

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