GENERAL INFO

Title: 000270878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N7O4
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: -1420.20568335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -2.7278 2.0177 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5634 -155.3985 -186.6846 14.0417 4.2196 -14.5628

JOB |

Energies

Energy Value Units
SCF Done: -1420.20559482 Eh
Zero-point correction 0.419120 Eh
Thermal correction to Energy 0.446331 Eh
Thermal correction to Enthalpy 0.447275 Eh
Thermal correction to Gibbs Free Energy 0.357300 Eh
Sum of electronic and zero-point Energies -1419.786474 Eh
Sum of electronic and thermal Energies -1419.759264 Eh
Sum of electronic and thermal Enthalpies -1419.758319 Eh
Sum of electronic and thermal Free Energies -1419.848295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1872 -0.5328 -2.6314 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1774 -170.1389 -177.9885 15.4041 -20.0584 1.1598

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