GENERAL INFO

Title: 000234521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O5
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: -1117.15657582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8589 -1.9669 2.5807 5.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7219 -136.8032 -128.6851 9.5623 -3.0201 -8.6569

JOB |

Energies

Energy Value Units
SCF Done: -1117.15661562 Eh
Zero-point correction 0.324990 Eh
Thermal correction to Energy 0.346492 Eh
Thermal correction to Enthalpy 0.347437 Eh
Thermal correction to Gibbs Free Energy 0.273376 Eh
Sum of electronic and zero-point Energies -1116.831626 Eh
Sum of electronic and thermal Energies -1116.810123 Eh
Sum of electronic and thermal Enthalpies -1116.809179 Eh
Sum of electronic and thermal Free Energies -1116.883239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9718 2.8939 -1.1233 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7299 -124.5681 -139.4118 -8.4533 -4.1564 -5.8527

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