GENERAL INFO

Title: 000213187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N4O8
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: -1171.78083140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6831 7.9329 1.7761 10.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4673 -131.8638 -124.7632 -6.9312 -2.8053 0.8318

JOB |

Energies

Energy Value Units
SCF Done: -1171.78082886 Eh
Zero-point correction 0.275860 Eh
Thermal correction to Energy 0.298984 Eh
Thermal correction to Enthalpy 0.299928 Eh
Thermal correction to Gibbs Free Energy 0.219680 Eh
Sum of electronic and zero-point Energies -1171.504968 Eh
Sum of electronic and thermal Energies -1171.481845 Eh
Sum of electronic and thermal Enthalpies -1171.480901 Eh
Sum of electronic and thermal Free Energies -1171.561149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6933 -3.7732 -1.5981 10.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3010 -125.0359 -124.1832 4.5049 1.6663 2.4962

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