GENERAL INFO

Title: 000131192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75320
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: -1552.14002563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 5.0645 -3.4731 6.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5467 -197.9201 -189.8314 -41.2778 -19.6622 0.3768

JOB |

Energies

Energy Value Units
SCF Done: -1552.13998160 Eh
Zero-point correction 0.390885 Eh
Thermal correction to Energy 0.421012 Eh
Thermal correction to Enthalpy 0.421957 Eh
Thermal correction to Gibbs Free Energy 0.322321 Eh
Sum of electronic and zero-point Energies -1551.749096 Eh
Sum of electronic and thermal Energies -1551.718969 Eh
Sum of electronic and thermal Enthalpies -1551.718025 Eh
Sum of electronic and thermal Free Energies -1551.817660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2843 -4.7186 3.8987 6.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0389 -198.5652 -190.0369 42.6052 15.7798 1.0417

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