GENERAL INFO

Title: 000126025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 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: -1492.88689457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9404 10.6077 5.5495 12.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5067 -210.3101 -186.0572 -18.6092 -6.0695 -2.0959

JOB |

Energies

Energy Value Units
SCF Done: -1492.88688796 Eh
Zero-point correction 0.375507 Eh
Thermal correction to Energy 0.401542 Eh
Thermal correction to Enthalpy 0.402486 Eh
Thermal correction to Gibbs Free Energy 0.319913 Eh
Sum of electronic and zero-point Energies -1492.511381 Eh
Sum of electronic and thermal Energies -1492.485346 Eh
Sum of electronic and thermal Enthalpies -1492.484402 Eh
Sum of electronic and thermal Free Energies -1492.566975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8868 -11.2924 0.7636 12.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1560 -199.4128 -186.0552 -24.0044 6.5219 -13.6872

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