GENERAL INFO

Title: 000195591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O7
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: -1365.61756234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5275 6.9925 0.4681 8.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4900 -169.3168 -151.0747 4.6891 -11.1236 1.7602

JOB |

Energies

Energy Value Units
SCF Done: -1365.61770891 Eh
Zero-point correction 0.362920 Eh
Thermal correction to Energy 0.388798 Eh
Thermal correction to Enthalpy 0.389742 Eh
Thermal correction to Gibbs Free Energy 0.306381 Eh
Sum of electronic and zero-point Energies -1365.254789 Eh
Sum of electronic and thermal Energies -1365.228911 Eh
Sum of electronic and thermal Enthalpies -1365.227967 Eh
Sum of electronic and thermal Free Energies -1365.311328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8860 7.4586 0.3930 8.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7409 -169.6592 -150.6515 4.8724 -10.4779 2.9181

Report data Creative Commons License
This HTML file Creative Commons License