GENERAL INFO

Title: 000266933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N6O6
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: -1169.07831653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5643 1.4709 -0.3324 5.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0176 -125.1100 -130.0301 -1.6295 0.5427 -8.8373

JOB |

Energies

Energy Value Units
SCF Done: -1169.07834418 Eh
Zero-point correction 0.290089 Eh
Thermal correction to Energy 0.310836 Eh
Thermal correction to Enthalpy 0.311780 Eh
Thermal correction to Gibbs Free Energy 0.240462 Eh
Sum of electronic and zero-point Energies -1168.788256 Eh
Sum of electronic and thermal Energies -1168.767508 Eh
Sum of electronic and thermal Enthalpies -1168.766564 Eh
Sum of electronic and thermal Free Energies -1168.837882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6193 1.0838 -0.6941 5.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3403 -126.9469 -128.1935 -2.7223 1.4506 -9.3712

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