GENERAL INFO

Title: 000123961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -666.474773255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1306 0.6135 1.8055 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8920 -70.9225 -74.5477 -6.4117 15.0981 3.3015

JOB |

Energies

Energy Value Units
SCF Done: -666.474795767 Eh
Zero-point correction 0.200748 Eh
Thermal correction to Energy 0.214525 Eh
Thermal correction to Enthalpy 0.215469 Eh
Thermal correction to Gibbs Free Energy 0.160408 Eh
Sum of electronic and zero-point Energies -666.274047 Eh
Sum of electronic and thermal Energies -666.260271 Eh
Sum of electronic and thermal Enthalpies -666.259326 Eh
Sum of electronic and thermal Free Energies -666.314388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8672 -2.3541 0.4492 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0443 -69.9801 -71.8897 -14.0063 -8.4413 -2.8791

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