GENERAL INFO

Title: 000277032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O4
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: -1214.87754355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0310 0.7946 0.9929 9.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3109 -153.9120 -151.1585 4.3540 1.6248 8.0195

JOB |

Energies

Energy Value Units
SCF Done: -1214.87754990 Eh
Zero-point correction 0.333303 Eh
Thermal correction to Energy 0.356656 Eh
Thermal correction to Enthalpy 0.357600 Eh
Thermal correction to Gibbs Free Energy 0.277566 Eh
Sum of electronic and zero-point Energies -1214.544247 Eh
Sum of electronic and thermal Energies -1214.520894 Eh
Sum of electronic and thermal Enthalpies -1214.519950 Eh
Sum of electronic and thermal Free Energies -1214.599984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9111 0.8540 -1.7463 9.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6221 -156.7848 -148.2902 -1.7982 -1.1162 -6.9709

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