GENERAL INFO

Title: 000264677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N7O3
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: -1306.97201089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6270 -3.3479 0.0062 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7243 -177.8126 -166.0459 -2.0837 3.3039 3.7126

JOB |

Energies

Energy Value Units
SCF Done: -1306.97197305 Eh
Zero-point correction 0.409987 Eh
Thermal correction to Energy 0.434883 Eh
Thermal correction to Enthalpy 0.435827 Eh
Thermal correction to Gibbs Free Energy 0.351800 Eh
Sum of electronic and zero-point Energies -1306.561986 Eh
Sum of electronic and thermal Energies -1306.537090 Eh
Sum of electronic and thermal Enthalpies -1306.536146 Eh
Sum of electronic and thermal Free Energies -1306.620173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 3.3918 -0.1659 3.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3598 -177.3431 -165.8312 -5.7517 -3.1504 -2.9836

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