GENERAL INFO

Title: 000182267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 6
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: -739.113653113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5580 -2.3457 -1.3439 2.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8664 -73.4496 -73.3244 5.5392 0.1593 -1.7297

JOB |

Energies

Energy Value Units
SCF Done: -739.113600535 Eh
Zero-point correction 0.162230 Eh
Thermal correction to Energy 0.173739 Eh
Thermal correction to Enthalpy 0.174683 Eh
Thermal correction to Gibbs Free Energy 0.123172 Eh
Sum of electronic and zero-point Energies -738.951370 Eh
Sum of electronic and thermal Energies -738.939862 Eh
Sum of electronic and thermal Enthalpies -738.938917 Eh
Sum of electronic and thermal Free Energies -738.990429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8724 2.3238 1.2084 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6138 -72.5294 -73.3495 -4.1701 1.7373 -1.2197

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