GENERAL INFO

Title: 000266567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N5O4
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: -1308.45375850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 0.1054 0.7903 0.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7470 -164.1360 -158.8350 3.5231 20.1802 8.9856

JOB |

Energies

Energy Value Units
SCF Done: -1308.45385541 Eh
Zero-point correction 0.361992 Eh
Thermal correction to Energy 0.387211 Eh
Thermal correction to Enthalpy 0.388156 Eh
Thermal correction to Gibbs Free Energy 0.301727 Eh
Sum of electronic and zero-point Energies -1308.091863 Eh
Sum of electronic and thermal Energies -1308.066644 Eh
Sum of electronic and thermal Enthalpies -1308.065700 Eh
Sum of electronic and thermal Free Energies -1308.152128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 -0.1153 0.7948 0.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7228 -162.1018 -163.8556 3.1273 -19.3198 -12.6902

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