GENERAL INFO

Title: 000253607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O8
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: -1116.44525141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2256 -1.5734 -0.5144 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7611 -134.3030 -116.3724 -7.3907 -27.7603 -1.5020

JOB |

Energies

Energy Value Units
SCF Done: -1116.44523450 Eh
Zero-point correction 0.257030 Eh
Thermal correction to Energy 0.278524 Eh
Thermal correction to Enthalpy 0.279468 Eh
Thermal correction to Gibbs Free Energy 0.203429 Eh
Sum of electronic and zero-point Energies -1116.188204 Eh
Sum of electronic and thermal Energies -1116.166711 Eh
Sum of electronic and thermal Enthalpies -1116.165766 Eh
Sum of electronic and thermal Free Energies -1116.241805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2286 -1.6353 -0.2063 4.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5748 -134.0094 -117.2164 -11.7283 -26.3903 0.9828

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