GENERAL INFO

Title: 000289018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N5O4
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: -1233.46274989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1883 -0.2227 -0.1748 2.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5792 -154.7034 -160.5237 9.2480 8.6928 -11.4432

JOB |

Energies

Energy Value Units
SCF Done: -1233.46275606 Eh
Zero-point correction 0.369081 Eh
Thermal correction to Energy 0.394658 Eh
Thermal correction to Enthalpy 0.395603 Eh
Thermal correction to Gibbs Free Energy 0.311261 Eh
Sum of electronic and zero-point Energies -1233.093675 Eh
Sum of electronic and thermal Energies -1233.068098 Eh
Sum of electronic and thermal Enthalpies -1233.067153 Eh
Sum of electronic and thermal Free Energies -1233.151495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1911 -0.2577 0.0196 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9767 -168.2827 -147.2314 -12.2824 1.4770 5.5469

Report data Creative Commons License
This HTML file Creative Commons License