GENERAL INFO

Title: 000165385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1328.55143384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4870 -6.6237 -0.9681 6.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0647 -159.0432 -157.5286 15.7389 7.8726 1.4252

JOB |

Energies

Energy Value Units
SCF Done: -1328.55134837 Eh
Zero-point correction 0.363271 Eh
Thermal correction to Energy 0.388587 Eh
Thermal correction to Enthalpy 0.389531 Eh
Thermal correction to Gibbs Free Energy 0.307558 Eh
Sum of electronic and zero-point Energies -1328.188077 Eh
Sum of electronic and thermal Energies -1328.162762 Eh
Sum of electronic and thermal Enthalpies -1328.161818 Eh
Sum of electronic and thermal Free Energies -1328.243790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -6.7031 -0.0876 6.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6583 -163.8052 -158.0339 18.4655 6.0044 1.3692

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