GENERAL INFO

Title: 000222076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O4
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: -1017.64604417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2675 1.4960 -2.8000 4.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8342 -118.6861 -115.5663 15.9141 -3.8540 5.1172

JOB |

Energies

Energy Value Units
SCF Done: -1017.64597306 Eh
Zero-point correction 0.261151 Eh
Thermal correction to Energy 0.278625 Eh
Thermal correction to Enthalpy 0.279569 Eh
Thermal correction to Gibbs Free Energy 0.216191 Eh
Sum of electronic and zero-point Energies -1017.384822 Eh
Sum of electronic and thermal Energies -1017.367348 Eh
Sum of electronic and thermal Enthalpies -1017.366404 Eh
Sum of electronic and thermal Free Energies -1017.429782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6534 -0.5763 2.6604 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3042 -114.2859 -116.5333 -14.9876 8.7972 2.7520

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