GENERAL INFO

Title: 000268409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N6O4
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: -1324.21102838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0003 -0.0001 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2425 -165.6973 -176.3577 -34.9028 -48.3885 -5.4561

JOB |

Energies

Energy Value Units
SCF Done: -1324.21102973 Eh
Zero-point correction 0.346726 Eh
Thermal correction to Energy 0.371429 Eh
Thermal correction to Enthalpy 0.372374 Eh
Thermal correction to Gibbs Free Energy 0.286390 Eh
Sum of electronic and zero-point Energies -1323.864304 Eh
Sum of electronic and thermal Energies -1323.839600 Eh
Sum of electronic and thermal Enthalpies -1323.838656 Eh
Sum of electronic and thermal Free Energies -1323.924640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0001 0.0004 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0577 -168.9595 -164.2778 58.7429 -1.7626 0.9920

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