GENERAL INFO

Title: 000150037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4 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: -1328.24098422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8950 -1.5385 -1.6744 5.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5415 -141.7406 -169.9056 7.8675 10.1367 -9.1424

JOB |

Energies

Energy Value Units
SCF Done: -1328.24095341 Eh
Zero-point correction 0.346710 Eh
Thermal correction to Energy 0.372090 Eh
Thermal correction to Enthalpy 0.373034 Eh
Thermal correction to Gibbs Free Energy 0.289049 Eh
Sum of electronic and zero-point Energies -1327.894243 Eh
Sum of electronic and thermal Energies -1327.868863 Eh
Sum of electronic and thermal Enthalpies -1327.867919 Eh
Sum of electronic and thermal Free Energies -1327.951904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8347 1.7665 -1.6246 5.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3335 -142.9350 -169.2883 9.2012 -9.2466 10.3487

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