GENERAL INFO

Title: 000160754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101919
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: -550.901581884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5202 1.1085 -3.8433 4.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1400 -55.4073 -62.9432 -3.7396 9.4796 -0.2083

JOB |

Energies

Energy Value Units
SCF Done: -550.901602585 Eh
Zero-point correction 0.144365 Eh
Thermal correction to Energy 0.155466 Eh
Thermal correction to Enthalpy 0.156410 Eh
Thermal correction to Gibbs Free Energy 0.106150 Eh
Sum of electronic and zero-point Energies -550.757237 Eh
Sum of electronic and thermal Energies -550.746136 Eh
Sum of electronic and thermal Enthalpies -550.745192 Eh
Sum of electronic and thermal Free Energies -550.795453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3780 0.5777 -4.0453 4.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5036 -56.6186 -62.2074 -0.2379 -8.9960 2.3561

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