GENERAL INFO

Title: 000057612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1382.31383774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8627 -0.1975 -1.7797 12.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9340 -186.5657 -179.0184 -22.5896 -1.3441 13.1484

JOB |

Energies

Energy Value Units
SCF Done: -1382.31384857 Eh
Zero-point correction 0.342753 Eh
Thermal correction to Energy 0.368096 Eh
Thermal correction to Enthalpy 0.369040 Eh
Thermal correction to Gibbs Free Energy 0.282386 Eh
Sum of electronic and zero-point Energies -1381.971095 Eh
Sum of electronic and thermal Energies -1381.945753 Eh
Sum of electronic and thermal Enthalpies -1381.944809 Eh
Sum of electronic and thermal Free Energies -1382.031462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8230 -0.4489 -2.0051 12.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3491 -187.6318 -178.9308 -21.1145 -1.2963 12.7738

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