GENERAL INFO

Title: 000092982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -550.932046982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 0.8842 0.2819 1.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2205 -58.1522 -64.1344 -2.6310 -0.0353 0.0878

JOB |

Energies

Energy Value Units
SCF Done: -550.932051669 Eh
Zero-point correction 0.145857 Eh
Thermal correction to Energy 0.157166 Eh
Thermal correction to Enthalpy 0.158111 Eh
Thermal correction to Gibbs Free Energy 0.107451 Eh
Sum of electronic and zero-point Energies -550.786195 Eh
Sum of electronic and thermal Energies -550.774885 Eh
Sum of electronic and thermal Enthalpies -550.773941 Eh
Sum of electronic and thermal Free Energies -550.824601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 -1.0108 0.0350 1.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9713 -58.6299 -63.8490 1.8775 1.4772 -0.7450

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