GENERAL INFO

Title: 000272092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O6
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: -1134.66157264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9526 -4.7568 -0.3379 14.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0411 -134.9169 -132.9935 -2.9101 2.4284 -6.9317

JOB |

Energies

Energy Value Units
SCF Done: -1134.66158346 Eh
Zero-point correction 0.269484 Eh
Thermal correction to Energy 0.289372 Eh
Thermal correction to Enthalpy 0.290316 Eh
Thermal correction to Gibbs Free Energy 0.220017 Eh
Sum of electronic and zero-point Energies -1134.392099 Eh
Sum of electronic and thermal Energies -1134.372212 Eh
Sum of electronic and thermal Enthalpies -1134.371268 Eh
Sum of electronic and thermal Free Energies -1134.441567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4111 -2.8990 -1.1446 14.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6573 -135.0983 -131.6455 0.9890 4.0464 6.4424

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