GENERAL INFO

Title: 000267955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O3
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: -909.151863949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0670 -5.7060 0.4787 7.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6236 -113.2286 -111.4739 17.6523 -2.9857 -0.2125

JOB |

Energies

Energy Value Units
SCF Done: -909.151810155 Eh
Zero-point correction 0.254709 Eh
Thermal correction to Energy 0.271344 Eh
Thermal correction to Enthalpy 0.272288 Eh
Thermal correction to Gibbs Free Energy 0.209087 Eh
Sum of electronic and zero-point Energies -908.897101 Eh
Sum of electronic and thermal Energies -908.880466 Eh
Sum of electronic and thermal Enthalpies -908.879522 Eh
Sum of electronic and thermal Free Energies -908.942723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0631 5.7209 -0.3162 7.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1389 -112.4700 -111.4657 18.3507 0.9346 0.9796

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