GENERAL INFO

Title: 000008761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -591.328182838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 2.0705 0.5250 2.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2190 -62.8916 -66.8684 0.1517 -7.4383 6.6345

JOB |

Energies

Energy Value Units
SCF Done: -591.328186365 Eh
Zero-point correction 0.195415 Eh
Thermal correction to Energy 0.208218 Eh
Thermal correction to Enthalpy 0.209162 Eh
Thermal correction to Gibbs Free Energy 0.155081 Eh
Sum of electronic and zero-point Energies -591.132771 Eh
Sum of electronic and thermal Energies -591.119969 Eh
Sum of electronic and thermal Enthalpies -591.119024 Eh
Sum of electronic and thermal Free Energies -591.173105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6556 -0.7931 0.5069 2.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5552 -69.4880 -67.1167 2.7801 2.8900 9.4753

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