GENERAL INFO

Title: 000299873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O5
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: -1170.01502209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2140 0.2088 -2.9680 6.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8133 -141.8110 -139.0179 -0.5287 -15.6974 -2.2811

JOB |

Energies

Energy Value Units
SCF Done: -1170.01499235 Eh
Zero-point correction 0.295598 Eh
Thermal correction to Energy 0.317482 Eh
Thermal correction to Enthalpy 0.318426 Eh
Thermal correction to Gibbs Free Energy 0.243135 Eh
Sum of electronic and zero-point Energies -1169.719395 Eh
Sum of electronic and thermal Energies -1169.697510 Eh
Sum of electronic and thermal Enthalpies -1169.696566 Eh
Sum of electronic and thermal Free Energies -1169.771858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2143 1.0991 -2.7628 6.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8589 -140.5596 -140.6646 1.5264 -16.3214 -2.2604

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