GENERAL INFO

Title: 000283578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N6O4
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: -1401.80025503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0538 8.2586 -0.3447 8.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3402 -174.0024 -175.9793 3.3170 23.6782 1.1764

JOB |

Energies

Energy Value Units
SCF Done: -1401.80014525 Eh
Zero-point correction 0.379536 Eh
Thermal correction to Energy 0.408137 Eh
Thermal correction to Enthalpy 0.409081 Eh
Thermal correction to Gibbs Free Energy 0.315210 Eh
Sum of electronic and zero-point Energies -1401.420609 Eh
Sum of electronic and thermal Energies -1401.392009 Eh
Sum of electronic and thermal Enthalpies -1401.391064 Eh
Sum of electronic and thermal Free Energies -1401.484936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 8.2531 0.1024 8.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1305 -174.0736 -175.8971 -1.8987 23.8155 -0.3448

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