GENERAL INFO

Title: 000278587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N8O6
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: -1584.18455571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8758 -3.4942 -8.0095 10.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7746 -179.1269 -172.6834 -15.0309 32.7727 -24.3373

JOB |

Energies

Energy Value Units
SCF Done: -1584.18460113 Eh
Zero-point correction 0.367139 Eh
Thermal correction to Energy 0.396796 Eh
Thermal correction to Enthalpy 0.397741 Eh
Thermal correction to Gibbs Free Energy 0.299022 Eh
Sum of electronic and zero-point Energies -1583.817462 Eh
Sum of electronic and thermal Energies -1583.787805 Eh
Sum of electronic and thermal Enthalpies -1583.786860 Eh
Sum of electronic and thermal Free Energies -1583.885579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2516 6.1113 6.7793 10.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5538 -154.3400 -194.0296 36.8700 2.6350 -11.2253

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