GENERAL INFO

Title: 000225243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N10O4
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: -1546.89843728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4589 -6.7429 -1.9758 8.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1222 -179.0934 -185.2154 -14.2085 -7.3387 4.4114

JOB |

Energies

Energy Value Units
SCF Done: -1546.89844163 Eh
Zero-point correction 0.438034 Eh
Thermal correction to Energy 0.469939 Eh
Thermal correction to Enthalpy 0.470883 Eh
Thermal correction to Gibbs Free Energy 0.372928 Eh
Sum of electronic and zero-point Energies -1546.460407 Eh
Sum of electronic and thermal Energies -1546.428503 Eh
Sum of electronic and thermal Enthalpies -1546.427558 Eh
Sum of electronic and thermal Free Energies -1546.525514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0249 7.3406 -0.1714 8.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8725 -176.2311 -186.9745 -10.9757 3.3873 -2.9768

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