GENERAL INFO

Title: 000000424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5080
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: -511.687813081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5348 -0.1429 2.2042 2.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0436 -50.3269 -53.5501 1.1170 1.1250 4.6389

JOB |

Energies

Energy Value Units
SCF Done: -511.687813946 Eh
Zero-point correction 0.118290 Eh
Thermal correction to Energy 0.128272 Eh
Thermal correction to Enthalpy 0.129216 Eh
Thermal correction to Gibbs Free Energy 0.081749 Eh
Sum of electronic and zero-point Energies -511.569524 Eh
Sum of electronic and thermal Energies -511.559542 Eh
Sum of electronic and thermal Enthalpies -511.558598 Eh
Sum of electronic and thermal Free Energies -511.606065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3670 -0.2228 -2.2317 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8188 -50.7559 -53.4746 -1.4654 1.2187 -4.5915

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