GENERAL INFO

Title: 000062844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 N 12 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: -1334.92857857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3034 0.4495 -0.9429 1.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4600 -153.8256 -136.0268 -3.2525 -1.3588 -1.9186

JOB |

Energies

Energy Value Units
SCF Done: -1334.92858988 Eh
Zero-point correction 0.106118 Eh
Thermal correction to Energy 0.127695 Eh
Thermal correction to Enthalpy 0.128639 Eh
Thermal correction to Gibbs Free Energy 0.051660 Eh
Sum of electronic and zero-point Energies -1334.822471 Eh
Sum of electronic and thermal Energies -1334.800895 Eh
Sum of electronic and thermal Enthalpies -1334.799950 Eh
Sum of electronic and thermal Free Energies -1334.876930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -0.5081 -0.9605 1.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7456 -155.6722 -135.8877 -0.3505 -0.0571 1.7140

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