GENERAL INFO

Title: 000292116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O8
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: -1402.75275396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0889 0.5001 0.1953 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9782 -167.1478 -135.8760 -13.4719 3.8767 1.5677

JOB |

Energies

Energy Value Units
SCF Done: -1402.75273620 Eh
Zero-point correction 0.357588 Eh
Thermal correction to Energy 0.385686 Eh
Thermal correction to Enthalpy 0.386630 Eh
Thermal correction to Gibbs Free Energy 0.296667 Eh
Sum of electronic and zero-point Energies -1402.395148 Eh
Sum of electronic and thermal Energies -1402.367050 Eh
Sum of electronic and thermal Enthalpies -1402.366106 Eh
Sum of electronic and thermal Free Energies -1402.456069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9704 1.0825 0.2730 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7989 -141.4479 -159.7111 9.6702 -15.1737 -4.1089

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