GENERAL INFO

Title: 000287702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O6
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: -1057.26451147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3146 1.7217 -2.5117 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1087 -117.8718 -118.9307 6.3432 3.0416 6.8884

JOB |

Energies

Energy Value Units
SCF Done: -1057.26447902 Eh
Zero-point correction 0.234253 Eh
Thermal correction to Energy 0.251881 Eh
Thermal correction to Enthalpy 0.252826 Eh
Thermal correction to Gibbs Free Energy 0.188235 Eh
Sum of electronic and zero-point Energies -1057.030226 Eh
Sum of electronic and thermal Energies -1057.012598 Eh
Sum of electronic and thermal Enthalpies -1057.011653 Eh
Sum of electronic and thermal Free Energies -1057.076244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7334 2.6244 -1.3953 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3240 -121.9902 -115.6394 4.6025 6.8342 5.5161

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