GENERAL INFO

Title: 000272601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.246982366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7596 3.4970 0.8731 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0082 -85.7523 -119.1275 6.2763 0.6128 -5.7220

JOB |

Energies

Energy Value Units
SCF Done: -930.246896555 Eh
Zero-point correction 0.266183 Eh
Thermal correction to Energy 0.283476 Eh
Thermal correction to Enthalpy 0.284420 Eh
Thermal correction to Gibbs Free Energy 0.221079 Eh
Sum of electronic and zero-point Energies -929.980714 Eh
Sum of electronic and thermal Energies -929.963420 Eh
Sum of electronic and thermal Enthalpies -929.962476 Eh
Sum of electronic and thermal Free Energies -930.025818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 3.3644 -1.4782 3.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4044 -86.5080 -120.2871 -11.3896 2.2565 0.5507

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