GENERAL INFO

Title: 000195550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 O 4
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: -1288.82982554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 -2.5096 2.0910 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7381 -186.9680 -151.6369 2.5651 -20.3175 -1.4602

JOB |

Energies

Energy Value Units
SCF Done: -1288.82985347 Eh
Zero-point correction 0.392106 Eh
Thermal correction to Energy 0.416308 Eh
Thermal correction to Enthalpy 0.417252 Eh
Thermal correction to Gibbs Free Energy 0.335410 Eh
Sum of electronic and zero-point Energies -1288.437748 Eh
Sum of electronic and thermal Energies -1288.413546 Eh
Sum of electronic and thermal Enthalpies -1288.412601 Eh
Sum of electronic and thermal Free Energies -1288.494443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9181 -2.9510 -1.5671 3.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8078 -185.5424 -153.8046 -7.5355 -20.0429 7.3950

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