GENERAL INFO

Title: 000263403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O4
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: -1254.15996361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6799 -1.1794 -1.9629 9.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2969 -172.3351 -152.1329 -0.3258 -5.5866 7.9618

JOB |

Energies

Energy Value Units
SCF Done: -1254.16003400 Eh
Zero-point correction 0.365662 Eh
Thermal correction to Energy 0.389258 Eh
Thermal correction to Enthalpy 0.390202 Eh
Thermal correction to Gibbs Free Energy 0.311031 Eh
Sum of electronic and zero-point Energies -1253.794372 Eh
Sum of electronic and thermal Energies -1253.770776 Eh
Sum of electronic and thermal Enthalpies -1253.769832 Eh
Sum of electronic and thermal Free Energies -1253.849003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8135 -0.0394 -1.6205 9.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9309 -171.2305 -152.7124 1.8142 -1.4649 -9.2459

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