GENERAL INFO

Title: 000261714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O4
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: -1287.49810506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2255 -8.1832 -0.8509 8.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2975 -161.4175 -153.3020 -21.1077 -0.9507 -8.8277

JOB |

Energies

Energy Value Units
SCF Done: -1287.49808378 Eh
Zero-point correction 0.365501 Eh
Thermal correction to Energy 0.390758 Eh
Thermal correction to Enthalpy 0.391702 Eh
Thermal correction to Gibbs Free Energy 0.305184 Eh
Sum of electronic and zero-point Energies -1287.132582 Eh
Sum of electronic and thermal Energies -1287.107326 Eh
Sum of electronic and thermal Enthalpies -1287.106382 Eh
Sum of electronic and thermal Free Energies -1287.192899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7829 -8.1150 0.4109 8.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5496 -164.4390 -152.3252 24.6435 1.6008 7.3738

Report data Creative Commons License
This HTML file Creative Commons License