GENERAL INFO

Title: 000141415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 6 O 10
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: -1313.42204066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2816 -1.4800 0.7158 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1289 -147.9235 -126.0633 7.1482 -4.3341 2.5980

JOB |

Energies

Energy Value Units
SCF Done: -1313.42200664 Eh
Zero-point correction 0.206246 Eh
Thermal correction to Energy 0.228922 Eh
Thermal correction to Enthalpy 0.229866 Eh
Thermal correction to Gibbs Free Energy 0.151355 Eh
Sum of electronic and zero-point Energies -1313.215761 Eh
Sum of electronic and thermal Energies -1313.193085 Eh
Sum of electronic and thermal Enthalpies -1313.192140 Eh
Sum of electronic and thermal Free Energies -1313.270651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2665 1.4509 0.8355 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3433 -147.9181 -125.5841 7.7641 2.8523 -1.6748

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