GENERAL INFO

Title: 000206646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5O4
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: -1153.86176266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6161 3.7656 -0.2129 5.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7620 -132.1133 -144.3163 9.7323 -0.8807 5.9756

JOB |

Energies

Energy Value Units
SCF Done: -1153.86174962 Eh
Zero-point correction 0.292887 Eh
Thermal correction to Energy 0.314851 Eh
Thermal correction to Enthalpy 0.315795 Eh
Thermal correction to Gibbs Free Energy 0.238571 Eh
Sum of electronic and zero-point Energies -1153.568863 Eh
Sum of electronic and thermal Energies -1153.546899 Eh
Sum of electronic and thermal Enthalpies -1153.545954 Eh
Sum of electronic and thermal Free Energies -1153.623179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5846 1.5628 -1.9582 5.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5725 -137.9915 -145.9795 10.0060 -5.9468 0.6769

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