GENERAL INFO

Title: 000236422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N12O6
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: -1805.22046384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -3.1329 -0.0640 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8289 -210.8148 -211.3713 -0.0895 4.8351 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1805.22047511 Eh
Zero-point correction 0.429636 Eh
Thermal correction to Energy 0.464856 Eh
Thermal correction to Enthalpy 0.465800 Eh
Thermal correction to Gibbs Free Energy 0.359121 Eh
Sum of electronic and zero-point Energies -1804.790839 Eh
Sum of electronic and thermal Energies -1804.755619 Eh
Sum of electronic and thermal Enthalpies -1804.754675 Eh
Sum of electronic and thermal Free Energies -1804.861354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 3.1339 -0.0155 3.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0311 -211.6024 -212.1707 -0.0297 -7.6358 -0.0193

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