GENERAL INFO

Title: 000263448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O7
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: -1264.97798057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7060 0.6662 -4.8232 6.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8481 -134.5804 -134.4097 -5.1760 13.4872 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -1264.97798433 Eh
Zero-point correction 0.287508 Eh
Thermal correction to Energy 0.310558 Eh
Thermal correction to Enthalpy 0.311502 Eh
Thermal correction to Gibbs Free Energy 0.231231 Eh
Sum of electronic and zero-point Energies -1264.690477 Eh
Sum of electronic and thermal Energies -1264.667427 Eh
Sum of electronic and thermal Enthalpies -1264.666482 Eh
Sum of electronic and thermal Free Energies -1264.746753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2740 3.9133 -3.5029 6.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0537 -131.4935 -136.1847 -2.7580 9.9368 -1.1784

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