GENERAL INFO

Title: 000279543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O6
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: -1167.78818052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6156 -0.4180 -1.2280 2.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2095 -121.3132 -135.2423 4.1312 -2.2992 -0.8484

JOB |

Energies

Energy Value Units
SCF Done: -1167.78821501 Eh
Zero-point correction 0.264155 Eh
Thermal correction to Energy 0.285584 Eh
Thermal correction to Enthalpy 0.286528 Eh
Thermal correction to Gibbs Free Energy 0.213199 Eh
Sum of electronic and zero-point Energies -1167.524060 Eh
Sum of electronic and thermal Energies -1167.502631 Eh
Sum of electronic and thermal Enthalpies -1167.501687 Eh
Sum of electronic and thermal Free Energies -1167.575016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4217 -0.1046 -1.5028 2.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3860 -122.9569 -133.9600 3.3744 3.3647 -5.3158

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