GENERAL INFO

Title: 000278873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N8O8
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: -1773.29205757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7678 -0.7263 2.1136 15.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5983 -223.2327 -222.2818 6.4649 -6.9463 21.5894

JOB |

Energies

Energy Value Units
SCF Done: -1773.29203778 Eh
Zero-point correction 0.396614 Eh
Thermal correction to Energy 0.429360 Eh
Thermal correction to Enthalpy 0.430304 Eh
Thermal correction to Gibbs Free Energy 0.327324 Eh
Sum of electronic and zero-point Energies -1772.895424 Eh
Sum of electronic and thermal Energies -1772.862678 Eh
Sum of electronic and thermal Enthalpies -1772.861734 Eh
Sum of electronic and thermal Free Energies -1772.964714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5742 -3.2789 -0.5749 15.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2069 -237.5758 -206.0445 -11.3680 -4.4749 -13.1820

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