GENERAL INFO

Title: 000008099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 8
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: -945.753853647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0113 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2728 -97.9567 -87.8275 0.8099 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -945.753853015 Eh
Zero-point correction 0.203658 Eh
Thermal correction to Energy 0.222135 Eh
Thermal correction to Enthalpy 0.223079 Eh
Thermal correction to Gibbs Free Energy 0.151003 Eh
Sum of electronic and zero-point Energies -945.550195 Eh
Sum of electronic and thermal Energies -945.531718 Eh
Sum of electronic and thermal Enthalpies -945.530774 Eh
Sum of electronic and thermal Free Energies -945.602850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0113 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2690 -97.9605 -87.8273 -0.9409 0.0000 0.0002

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