GENERAL INFO

Title: 000206624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123953
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: -1254.33353239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2316 -5.9655 0.8836 6.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8781 -147.3027 -168.2135 41.1675 -3.9026 0.4867

JOB |

Energies

Energy Value Units
SCF Done: -1254.33350613 Eh
Zero-point correction 0.364653 Eh
Thermal correction to Energy 0.390306 Eh
Thermal correction to Enthalpy 0.391250 Eh
Thermal correction to Gibbs Free Energy 0.305392 Eh
Sum of electronic and zero-point Energies -1253.968853 Eh
Sum of electronic and thermal Energies -1253.943201 Eh
Sum of electronic and thermal Enthalpies -1253.942256 Eh
Sum of electronic and thermal Free Energies -1254.028114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0984 -5.4281 2.6855 6.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5737 -148.7826 -164.7040 38.0075 -18.4186 -7.6823

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