GENERAL INFO

Title: 000283187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N7O2
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: -1191.43068304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4876 -0.3979 0.9819 1.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6797 -143.1908 -149.0820 26.7287 -7.6312 4.6656

JOB |

Energies

Energy Value Units
SCF Done: -1191.43070026 Eh
Zero-point correction 0.350291 Eh
Thermal correction to Energy 0.374502 Eh
Thermal correction to Enthalpy 0.375446 Eh
Thermal correction to Gibbs Free Energy 0.295046 Eh
Sum of electronic and zero-point Energies -1191.080409 Eh
Sum of electronic and thermal Energies -1191.056198 Eh
Sum of electronic and thermal Enthalpies -1191.055254 Eh
Sum of electronic and thermal Free Energies -1191.135654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 0.3636 -0.9836 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5997 -141.2137 -149.1677 -26.0443 8.1175 4.0248

Report data Creative Commons License
This HTML file Creative Commons License