GENERAL INFO

Title: 000097188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 3
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: -942.483901796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2821 0.2842 -2.6113 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5342 -103.2991 -108.9994 4.0331 2.8221 7.2787

JOB |

Energies

Energy Value Units
SCF Done: -942.483887343 Eh
Zero-point correction 0.256190 Eh
Thermal correction to Energy 0.273611 Eh
Thermal correction to Enthalpy 0.274555 Eh
Thermal correction to Gibbs Free Energy 0.210615 Eh
Sum of electronic and zero-point Energies -942.227698 Eh
Sum of electronic and thermal Energies -942.210276 Eh
Sum of electronic and thermal Enthalpies -942.209332 Eh
Sum of electronic and thermal Free Energies -942.273272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3349 0.6219 2.5242 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7298 -104.0593 -107.4038 -3.4371 2.0220 -7.9510

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