GENERAL INFO

Title: 000237418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N8O4
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: -1436.31216475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -4.5593 -0.0003 4.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9271 -176.0008 -171.4532 -0.0082 10.0246 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1436.31215016 Eh
Zero-point correction 0.405687 Eh
Thermal correction to Energy 0.434429 Eh
Thermal correction to Enthalpy 0.435373 Eh
Thermal correction to Gibbs Free Energy 0.342789 Eh
Sum of electronic and zero-point Energies -1435.906463 Eh
Sum of electronic and thermal Energies -1435.877721 Eh
Sum of electronic and thermal Enthalpies -1435.876777 Eh
Sum of electronic and thermal Free Energies -1435.969361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.5594 -0.0002 4.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3962 -175.8348 -170.9840 -0.0002 8.8570 0.0001

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