GENERAL INFO

Title: 000282248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O6
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: -982.289723992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.4481 -0.0002 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4395 -121.8646 -98.4968 0.0035 -6.8735 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -982.289722849 Eh
Zero-point correction 0.237887 Eh
Thermal correction to Energy 0.258738 Eh
Thermal correction to Enthalpy 0.259682 Eh
Thermal correction to Gibbs Free Energy 0.182638 Eh
Sum of electronic and zero-point Energies -982.051836 Eh
Sum of electronic and thermal Energies -982.030985 Eh
Sum of electronic and thermal Enthalpies -982.030041 Eh
Sum of electronic and thermal Free Energies -982.107084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4481 0.0000 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4569 -122.1935 -98.4795 -0.0003 -6.8874 -0.0014

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