GENERAL INFO

Title: 000073284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44358
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: -550.884661171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1492 -1.6255 0.0663 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1926 -70.0853 -58.0420 -5.9339 0.3583 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -550.884673360 Eh
Zero-point correction 0.144178 Eh
Thermal correction to Energy 0.155301 Eh
Thermal correction to Enthalpy 0.156245 Eh
Thermal correction to Gibbs Free Energy 0.106879 Eh
Sum of electronic and zero-point Energies -550.740495 Eh
Sum of electronic and thermal Energies -550.729372 Eh
Sum of electronic and thermal Enthalpies -550.728428 Eh
Sum of electronic and thermal Free Energies -550.777795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 1.6221 0.0042 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8512 -70.5033 -58.0351 5.3950 0.0185 -0.0261

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