GENERAL INFO

Title: 000280619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N7O3
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: -1112.01991858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4037 -1.1790 -0.4426 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3725 -124.4013 -137.5120 16.7436 -7.0064 4.6303

JOB |

Energies

Energy Value Units
SCF Done: -1112.01991876 Eh
Zero-point correction 0.289898 Eh
Thermal correction to Energy 0.311220 Eh
Thermal correction to Enthalpy 0.312165 Eh
Thermal correction to Gibbs Free Energy 0.237677 Eh
Sum of electronic and zero-point Energies -1111.730021 Eh
Sum of electronic and thermal Energies -1111.708698 Eh
Sum of electronic and thermal Enthalpies -1111.707754 Eh
Sum of electronic and thermal Free Energies -1111.782241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3980 1.2044 0.4436 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5796 -124.1797 -137.6521 -16.5083 7.1160 4.5102

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