GENERAL INFO

Title: 000273211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N6O4
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: -1403.00860798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0416 -2.6053 1.9008 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0659 -174.2092 -157.3157 17.7543 -13.4462 -1.4342

JOB |

Energies

Energy Value Units
SCF Done: -1403.00862380 Eh
Zero-point correction 0.404556 Eh
Thermal correction to Energy 0.432365 Eh
Thermal correction to Enthalpy 0.433309 Eh
Thermal correction to Gibbs Free Energy 0.342161 Eh
Sum of electronic and zero-point Energies -1402.604068 Eh
Sum of electronic and thermal Energies -1402.576259 Eh
Sum of electronic and thermal Enthalpies -1402.575315 Eh
Sum of electronic and thermal Free Energies -1402.666462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 2.3233 -2.2090 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9861 -157.0288 -174.8355 16.4990 -15.4101 1.8878

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