GENERAL INFO

Title: 000081333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 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: -833.640715809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6108 -0.3560 3.0846 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2752 -102.6172 -85.3538 3.5994 7.6348 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -833.640709817 Eh
Zero-point correction 0.200981 Eh
Thermal correction to Energy 0.217854 Eh
Thermal correction to Enthalpy 0.218798 Eh
Thermal correction to Gibbs Free Energy 0.153734 Eh
Sum of electronic and zero-point Energies -833.439729 Eh
Sum of electronic and thermal Energies -833.422856 Eh
Sum of electronic and thermal Enthalpies -833.421912 Eh
Sum of electronic and thermal Free Energies -833.486975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6446 0.3408 3.0351 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5523 -102.6130 -85.5243 3.4618 -8.2046 -0.7205

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