GENERAL INFO

Title: 000299955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O3
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: -942.415900509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4246 -3.8861 -1.7324 8.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6538 -112.7018 -104.2341 -34.1080 -1.7791 2.7506

JOB |

Energies

Energy Value Units
SCF Done: -942.415851610 Eh
Zero-point correction 0.255557 Eh
Thermal correction to Energy 0.272627 Eh
Thermal correction to Enthalpy 0.273571 Eh
Thermal correction to Gibbs Free Energy 0.209508 Eh
Sum of electronic and zero-point Energies -942.160294 Eh
Sum of electronic and thermal Energies -942.143225 Eh
Sum of electronic and thermal Enthalpies -942.142281 Eh
Sum of electronic and thermal Free Energies -942.206344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3690 4.3496 -0.0037 8.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3229 -108.8612 -107.1492 31.9924 -13.5807 3.9513

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