GENERAL INFO

Title: 000003829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -871.862247999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1495 -0.1267 -0.9473 6.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1104 -98.7254 -90.7449 2.8167 -12.0227 -5.3762

JOB |

Energies

Energy Value Units
SCF Done: -871.862216461 Eh
Zero-point correction 0.213231 Eh
Thermal correction to Energy 0.228533 Eh
Thermal correction to Enthalpy 0.229477 Eh
Thermal correction to Gibbs Free Energy 0.171292 Eh
Sum of electronic and zero-point Energies -871.648986 Eh
Sum of electronic and thermal Energies -871.633684 Eh
Sum of electronic and thermal Enthalpies -871.632740 Eh
Sum of electronic and thermal Free Energies -871.690925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1402 0.2972 -0.9701 6.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1819 -99.3040 -90.2366 1.7632 12.3487 5.0349

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