GENERAL INFO

Title: 000257005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6O5
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: -1130.84703950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 1.9020 1.8926 2.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8172 -119.5001 -130.2103 5.3906 3.3188 2.2911

JOB |

Energies

Energy Value Units
SCF Done: -1130.84700544 Eh
Zero-point correction 0.270748 Eh
Thermal correction to Energy 0.290328 Eh
Thermal correction to Enthalpy 0.291272 Eh
Thermal correction to Gibbs Free Energy 0.221728 Eh
Sum of electronic and zero-point Energies -1130.576257 Eh
Sum of electronic and thermal Energies -1130.556677 Eh
Sum of electronic and thermal Enthalpies -1130.555733 Eh
Sum of electronic and thermal Free Energies -1130.625277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7804 1.0980 -2.3950 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2504 -122.8750 -127.5647 -5.1047 6.1697 -4.6682

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