GENERAL INFO

Title: 000162494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 8 O 2
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: -977.676777196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0067 -0.0142 0.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6874 -115.3762 -124.1731 -0.1016 15.5506 0.4294

JOB |

Energies

Energy Value Units
SCF Done: -977.676764853 Eh
Zero-point correction 0.272229 Eh
Thermal correction to Energy 0.293557 Eh
Thermal correction to Enthalpy 0.294501 Eh
Thermal correction to Gibbs Free Energy 0.221526 Eh
Sum of electronic and zero-point Energies -977.404536 Eh
Sum of electronic and thermal Energies -977.383208 Eh
Sum of electronic and thermal Enthalpies -977.382264 Eh
Sum of electronic and thermal Free Energies -977.455238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 0.0147 0.0063 0.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5372 -122.3465 -115.3523 -15.5192 0.0170 -0.5940

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