GENERAL INFO

Title: 000298362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187597
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: -1093.66566478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2859 3.6131 1.5140 5.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1393 -130.4974 -132.1361 2.7597 13.3635 3.0622

JOB |

Energies

Energy Value Units
SCF Done: -1093.66568800 Eh
Zero-point correction 0.270726 Eh
Thermal correction to Energy 0.290331 Eh
Thermal correction to Enthalpy 0.291275 Eh
Thermal correction to Gibbs Free Energy 0.223098 Eh
Sum of electronic and zero-point Energies -1093.394962 Eh
Sum of electronic and thermal Energies -1093.375357 Eh
Sum of electronic and thermal Enthalpies -1093.374413 Eh
Sum of electronic and thermal Free Energies -1093.442590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8234 -3.3535 -0.5272 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6566 -131.4408 -132.3271 -9.0360 -10.9310 0.8004

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