GENERAL INFO

Title: 000252172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O3
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: -1019.75487903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2498 0.2627 2.3358 4.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1508 -121.2346 -120.4520 -7.3881 2.5885 -2.6033

JOB |

Energies

Energy Value Units
SCF Done: -1019.75490000 Eh
Zero-point correction 0.284366 Eh
Thermal correction to Energy 0.305833 Eh
Thermal correction to Enthalpy 0.306777 Eh
Thermal correction to Gibbs Free Energy 0.231455 Eh
Sum of electronic and zero-point Energies -1019.470534 Eh
Sum of electronic and thermal Energies -1019.449067 Eh
Sum of electronic and thermal Enthalpies -1019.448123 Eh
Sum of electronic and thermal Free Energies -1019.523445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1118 -1.5089 -2.0972 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3583 -123.7313 -117.8418 4.8781 -6.7400 -1.2332

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