GENERAL INFO

Title: 000188035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 10 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: -1311.42701701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 3.4732 0.2848 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5744 -139.3867 -169.7199 3.9817 -37.0865 2.9186

JOB |

Energies

Energy Value Units
SCF Done: -1311.42707544 Eh
Zero-point correction 0.291396 Eh
Thermal correction to Energy 0.315514 Eh
Thermal correction to Enthalpy 0.316458 Eh
Thermal correction to Gibbs Free Energy 0.233271 Eh
Sum of electronic and zero-point Energies -1311.135680 Eh
Sum of electronic and thermal Energies -1311.111562 Eh
Sum of electronic and thermal Enthalpies -1311.110618 Eh
Sum of electronic and thermal Free Energies -1311.193804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 1.0181 3.3185 3.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4416 -159.4557 -142.4087 36.1483 -8.7868 3.6450

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