GENERAL INFO

Title: 000268373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164469
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: -1324.22058896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.6128 -148.0282 -163.3985 22.2472 12.1117 4.0917

JOB |

Energies

Energy Value Units
SCF Done: -1324.22048170 Eh
Zero-point correction 0.346682 Eh
Thermal correction to Energy 0.371334 Eh
Thermal correction to Enthalpy 0.372278 Eh
Thermal correction to Gibbs Free Energy 0.287775 Eh
Sum of electronic and zero-point Energies -1323.873800 Eh
Sum of electronic and thermal Energies -1323.849148 Eh
Sum of electronic and thermal Enthalpies -1323.848203 Eh
Sum of electronic and thermal Free Energies -1323.932707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.0222 -146.7356 -164.2896 -23.3268 -2.7270 -0.3384

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