GENERAL INFO

Title: 000294693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O5
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: -1346.66607357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8170 0.9961 -0.1355 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8103 -148.7607 -162.3846 14.5122 9.0584 -4.1040

JOB |

Energies

Energy Value Units
SCF Done: -1346.66610381 Eh
Zero-point correction 0.382316 Eh
Thermal correction to Energy 0.408054 Eh
Thermal correction to Enthalpy 0.408998 Eh
Thermal correction to Gibbs Free Energy 0.324359 Eh
Sum of electronic and zero-point Energies -1346.283788 Eh
Sum of electronic and thermal Energies -1346.258050 Eh
Sum of electronic and thermal Enthalpies -1346.257106 Eh
Sum of electronic and thermal Free Energies -1346.341745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0530 0.0990 -0.2957 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8083 -158.0140 -165.7612 2.7859 -3.8602 7.7534

Report data Creative Commons License
This HTML file Creative Commons License