GENERAL INFO

Title: 000230397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO6
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: -817.789402551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4312 0.0789 1.8825 5.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2031 -105.2732 -88.7260 0.8114 -3.0723 5.0992

JOB |

Energies

Energy Value Units
SCF Done: -817.789401205 Eh
Zero-point correction 0.217819 Eh
Thermal correction to Energy 0.233028 Eh
Thermal correction to Enthalpy 0.233972 Eh
Thermal correction to Gibbs Free Energy 0.175024 Eh
Sum of electronic and zero-point Energies -817.571583 Eh
Sum of electronic and thermal Energies -817.556374 Eh
Sum of electronic and thermal Enthalpies -817.555429 Eh
Sum of electronic and thermal Free Energies -817.614377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5715 -0.0717 1.4149 5.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0772 -106.4679 -86.9898 3.1096 -2.9692 0.3501

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