GENERAL INFO

Title: 000061232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 N 6 O 12
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: -1305.33328867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0097 -0.0136 0.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4322 -120.5286 -120.4512 -0.0333 -0.0068 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1305.33333979 Eh
Zero-point correction 0.074916 Eh
Thermal correction to Energy 0.094502 Eh
Thermal correction to Enthalpy 0.095447 Eh
Thermal correction to Gibbs Free Energy 0.026753 Eh
Sum of electronic and zero-point Energies -1305.258424 Eh
Sum of electronic and thermal Energies -1305.238837 Eh
Sum of electronic and thermal Enthalpies -1305.237893 Eh
Sum of electronic and thermal Free Energies -1305.306587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0114 0.0122 0.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4298 -120.4552 -120.5247 -0.0138 -0.0190 0.0148

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