GENERAL INFO

Title: 000100150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 6
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: -1552.14287753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5486 -5.7665 -3.9863 8.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8931 -190.4252 -188.7923 60.3382 -18.6432 8.4896

JOB |

Energies

Energy Value Units
SCF Done: -1552.14289268 Eh
Zero-point correction 0.390888 Eh
Thermal correction to Energy 0.420123 Eh
Thermal correction to Enthalpy 0.421067 Eh
Thermal correction to Gibbs Free Energy 0.325364 Eh
Sum of electronic and zero-point Energies -1551.752005 Eh
Sum of electronic and thermal Energies -1551.722770 Eh
Sum of electronic and thermal Enthalpies -1551.721826 Eh
Sum of electronic and thermal Free Energies -1551.817529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5534 5.4125 -4.4498 8.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0600 -192.0639 -187.8324 62.6393 13.0819 -7.5460

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