GENERAL INFO

Title: 000299972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O6
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: -1080.30530549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.0046 -0.6431 0.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0348 -132.0026 -129.2261 0.0054 0.0509 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -1080.30538188 Eh
Zero-point correction 0.268374 Eh
Thermal correction to Energy 0.290033 Eh
Thermal correction to Enthalpy 0.290977 Eh
Thermal correction to Gibbs Free Energy 0.217103 Eh
Sum of electronic and zero-point Energies -1080.037008 Eh
Sum of electronic and thermal Energies -1080.015349 Eh
Sum of electronic and thermal Enthalpies -1080.014405 Eh
Sum of electronic and thermal Free Energies -1080.088279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0053 0.6429 0.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0285 -132.0040 -129.2624 -0.0116 -0.0492 -0.0413

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