GENERAL INFO

Title: 000282734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O4
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: -1093.67667361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 1.1614 -2.6559 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6039 -131.8320 -125.5169 28.2399 -1.1949 -2.4094

JOB |

Energies

Energy Value Units
SCF Done: -1093.67667734 Eh
Zero-point correction 0.270592 Eh
Thermal correction to Energy 0.290422 Eh
Thermal correction to Enthalpy 0.291366 Eh
Thermal correction to Gibbs Free Energy 0.221928 Eh
Sum of electronic and zero-point Energies -1093.406085 Eh
Sum of electronic and thermal Energies -1093.386255 Eh
Sum of electronic and thermal Enthalpies -1093.385311 Eh
Sum of electronic and thermal Free Energies -1093.454749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2792 0.7364 -2.8048 2.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5817 -132.1912 -125.2298 27.5276 -5.2403 -1.3690

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