GENERAL INFO

Title: 000274077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6O9
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: -1702.62860787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8628 1.7464 2.2585 10.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0277 -145.6591 -197.9918 -16.5512 12.0835 -1.9437

JOB |

Energies

Energy Value Units
SCF Done: -1702.62855333 Eh
Zero-point correction 0.410581 Eh
Thermal correction to Energy 0.444246 Eh
Thermal correction to Enthalpy 0.445190 Eh
Thermal correction to Gibbs Free Energy 0.341761 Eh
Sum of electronic and zero-point Energies -1702.217972 Eh
Sum of electronic and thermal Energies -1702.184308 Eh
Sum of electronic and thermal Enthalpies -1702.183363 Eh
Sum of electronic and thermal Free Energies -1702.286793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3044 -5.3444 2.8098 10.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5414 -171.6033 -196.2487 -47.6225 -10.5598 1.5940

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