GENERAL INFO

Title: 000256862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162247
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: -1254.30147991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4815 -4.8213 0.5722 7.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0368 -140.4541 -155.7168 1.0666 -2.8250 -3.0851

JOB |

Energies

Energy Value Units
SCF Done: -1254.30148913 Eh
Zero-point correction 0.368669 Eh
Thermal correction to Energy 0.392167 Eh
Thermal correction to Enthalpy 0.393111 Eh
Thermal correction to Gibbs Free Energy 0.312943 Eh
Sum of electronic and zero-point Energies -1253.932820 Eh
Sum of electronic and thermal Energies -1253.909322 Eh
Sum of electronic and thermal Enthalpies -1253.908378 Eh
Sum of electronic and thermal Free Energies -1253.988546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 6.9110 1.3954 7.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0059 -157.3670 -156.2115 -24.7341 -4.8770 -0.3155

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