GENERAL INFO

Title: 000126470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 5
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: -1554.20938704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7757 13.5674 1.4881 15.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8288 -216.7828 -188.9335 28.1372 3.4603 14.4348

JOB |

Energies

Energy Value Units
SCF Done: -1554.20939233 Eh
Zero-point correction 0.422819 Eh
Thermal correction to Energy 0.451864 Eh
Thermal correction to Enthalpy 0.452808 Eh
Thermal correction to Gibbs Free Energy 0.361250 Eh
Sum of electronic and zero-point Energies -1553.786573 Eh
Sum of electronic and thermal Energies -1553.757528 Eh
Sum of electronic and thermal Enthalpies -1553.756584 Eh
Sum of electronic and thermal Free Energies -1553.848142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7503 -13.5746 1.5532 15.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3643 -218.6525 -188.7520 24.6222 -3.6659 -14.8286

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