GENERAL INFO

Title: 000147183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 5
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: -586.636074602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5849 -1.6397 0.0345 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0442 -60.7924 -57.9674 0.5888 2.0949 0.6617

JOB |

Energies

Energy Value Units
SCF Done: -586.636056724 Eh
Zero-point correction 0.118598 Eh
Thermal correction to Energy 0.129918 Eh
Thermal correction to Enthalpy 0.130862 Eh
Thermal correction to Gibbs Free Energy 0.078945 Eh
Sum of electronic and zero-point Energies -586.517458 Eh
Sum of electronic and thermal Energies -586.506139 Eh
Sum of electronic and thermal Enthalpies -586.505195 Eh
Sum of electronic and thermal Free Energies -586.557112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7122 0.0293 -1.3260 3.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9655 -58.1526 -60.9148 -1.8921 0.5821 -0.0313

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