GENERAL INFO

Title: 000214774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O6
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: -1079.09155986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7411 1.3051 0.6741 10.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1535 -140.0141 -123.7423 -5.4026 -0.7438 0.5951

JOB |

Energies

Energy Value Units
SCF Done: -1079.09155312 Eh
Zero-point correction 0.244246 Eh
Thermal correction to Energy 0.265516 Eh
Thermal correction to Enthalpy 0.266460 Eh
Thermal correction to Gibbs Free Energy 0.191307 Eh
Sum of electronic and zero-point Energies -1078.847307 Eh
Sum of electronic and thermal Energies -1078.826037 Eh
Sum of electronic and thermal Enthalpies -1078.825093 Eh
Sum of electronic and thermal Free Energies -1078.900246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5818 -2.2588 -0.6791 10.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2597 -138.8608 -123.7890 6.0092 0.6362 -0.2165

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