GENERAL INFO

Title: 000164938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104049
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: -550.888883112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3885 0.5988 0.0186 0.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9381 -68.7977 -57.5004 7.6513 -0.1241 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -550.888881909 Eh
Zero-point correction 0.143489 Eh
Thermal correction to Energy 0.153098 Eh
Thermal correction to Enthalpy 0.154043 Eh
Thermal correction to Gibbs Free Energy 0.107820 Eh
Sum of electronic and zero-point Energies -550.745393 Eh
Sum of electronic and thermal Energies -550.735784 Eh
Sum of electronic and thermal Enthalpies -550.734839 Eh
Sum of electronic and thermal Free Energies -550.781062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3765 -0.6064 0.0202 0.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5993 -69.0747 -57.5012 6.9905 0.0758 0.0043

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