GENERAL INFO

Title: 000240520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O5
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: -1053.45411112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9471 0.6052 0.4345 10.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2244 -118.9342 -108.1902 22.9262 -1.8306 13.0510

JOB |

Energies

Energy Value Units
SCF Done: -1053.45407574 Eh
Zero-point correction 0.234465 Eh
Thermal correction to Energy 0.252177 Eh
Thermal correction to Enthalpy 0.253121 Eh
Thermal correction to Gibbs Free Energy 0.188424 Eh
Sum of electronic and zero-point Energies -1053.219611 Eh
Sum of electronic and thermal Energies -1053.201899 Eh
Sum of electronic and thermal Enthalpies -1053.200955 Eh
Sum of electronic and thermal Free Energies -1053.265652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7934 -0.5726 -1.8934 10.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3041 -100.9746 -120.5308 15.7343 17.7036 -3.0362

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