GENERAL INFO

Title: 000129338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 6
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: -1291.62086610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4778 3.3536 2.0698 4.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5007 -151.9357 -162.6444 7.5413 -4.0600 -17.1032

JOB |

Energies

Energy Value Units
SCF Done: -1291.62073243 Eh
Zero-point correction 0.378195 Eh
Thermal correction to Energy 0.403113 Eh
Thermal correction to Enthalpy 0.404057 Eh
Thermal correction to Gibbs Free Energy 0.321513 Eh
Sum of electronic and zero-point Energies -1291.242537 Eh
Sum of electronic and thermal Energies -1291.217619 Eh
Sum of electronic and thermal Enthalpies -1291.216675 Eh
Sum of electronic and thermal Free Energies -1291.299219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7101 3.3619 -1.7398 4.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9258 -152.7078 -162.1367 -9.6412 -2.3273 16.5179

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