GENERAL INFO

Title: 000273353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O6
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: -1367.80175176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1410 1.8490 4.9060 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8753 -189.6236 -150.6433 -8.3042 -14.3226 11.3469

JOB |

Energies

Energy Value Units
SCF Done: -1367.80175273 Eh
Zero-point correction 0.392274 Eh
Thermal correction to Energy 0.419752 Eh
Thermal correction to Enthalpy 0.420696 Eh
Thermal correction to Gibbs Free Energy 0.329236 Eh
Sum of electronic and zero-point Energies -1367.409479 Eh
Sum of electronic and thermal Energies -1367.382001 Eh
Sum of electronic and thermal Enthalpies -1367.381056 Eh
Sum of electronic and thermal Free Energies -1367.472517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1702 -3.5781 3.3577 5.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1924 -175.6023 -169.3271 -10.9488 7.2850 -20.0098

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