GENERAL INFO

Title: 000255785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N8O3
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: -938.827044885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9991 3.2607 0.5010 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7160 -56.0341 -112.6563 26.2933 -3.1387 1.6348

JOB |

Energies

Energy Value Units
SCF Done: -938.827009675 Eh
Zero-point correction 0.267235 Eh
Thermal correction to Energy 0.287351 Eh
Thermal correction to Enthalpy 0.288295 Eh
Thermal correction to Gibbs Free Energy 0.218580 Eh
Sum of electronic and zero-point Energies -938.559774 Eh
Sum of electronic and thermal Energies -938.539658 Eh
Sum of electronic and thermal Enthalpies -938.538714 Eh
Sum of electronic and thermal Free Energies -938.608430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7078 -3.9591 -1.1348 4.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7810 -102.3171 -111.5582 5.7299 -2.3354 4.4582

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