GENERAL INFO

Title: 000029435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22411
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: -591.339143392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2328 0.9358 0.0234 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0726 -71.1468 -62.5666 -4.6447 5.2426 3.7123

JOB |

Energies

Energy Value Units
SCF Done: -591.339160090 Eh
Zero-point correction 0.199302 Eh
Thermal correction to Energy 0.210832 Eh
Thermal correction to Enthalpy 0.211776 Eh
Thermal correction to Gibbs Free Energy 0.162841 Eh
Sum of electronic and zero-point Energies -591.139858 Eh
Sum of electronic and thermal Energies -591.128328 Eh
Sum of electronic and thermal Enthalpies -591.127384 Eh
Sum of electronic and thermal Free Energies -591.176319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1782 -1.1081 0.0238 3.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4676 -70.6257 -62.6522 -4.5867 -5.5267 -3.4891

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