GENERAL INFO

Title: 000197538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 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: -1141.42401072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1912 0.8346 1.1727 7.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7193 -142.3486 -144.0459 13.3336 -17.5151 -7.1281

JOB |

Energies

Energy Value Units
SCF Done: -1141.42398371 Eh
Zero-point correction 0.371085 Eh
Thermal correction to Energy 0.395140 Eh
Thermal correction to Enthalpy 0.396084 Eh
Thermal correction to Gibbs Free Energy 0.312739 Eh
Sum of electronic and zero-point Energies -1141.052899 Eh
Sum of electronic and thermal Energies -1141.028844 Eh
Sum of electronic and thermal Enthalpies -1141.027899 Eh
Sum of electronic and thermal Free Energies -1141.111245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0849 1.2241 -1.4444 7.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3563 -140.5614 -149.5883 -16.3776 -1.5817 2.9737

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