GENERAL INFO

Title: 000235425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O8
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: -1593.03998143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.0933 5.0614 5.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6136 -171.5296 -188.4121 1.7335 -0.0259 -0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1593.03997721 Eh
Zero-point correction 0.389947 Eh
Thermal correction to Energy 0.419569 Eh
Thermal correction to Enthalpy 0.420513 Eh
Thermal correction to Gibbs Free Energy 0.324337 Eh
Sum of electronic and zero-point Energies -1592.650030 Eh
Sum of electronic and thermal Energies -1592.620409 Eh
Sum of electronic and thermal Enthalpies -1592.619464 Eh
Sum of electronic and thermal Free Energies -1592.715640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 5.0621 -0.0343 5.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5934 -187.6207 -171.5421 -0.0259 -2.2696 0.1935

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