GENERAL INFO

Title: 000274340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O8
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: -1285.01432050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0010 -0.0005 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9199 -137.2247 -146.3533 -1.5862 9.0094 5.7177

JOB |

Energies

Energy Value Units
SCF Done: -1285.01431243 Eh
Zero-point correction 0.272587 Eh
Thermal correction to Energy 0.296625 Eh
Thermal correction to Enthalpy 0.297569 Eh
Thermal correction to Gibbs Free Energy 0.219065 Eh
Sum of electronic and zero-point Energies -1284.741725 Eh
Sum of electronic and thermal Energies -1284.717687 Eh
Sum of electronic and thermal Enthalpies -1284.716743 Eh
Sum of electronic and thermal Free Energies -1284.795247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0010 -0.0005 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1399 -137.0730 -146.2859 -1.5294 9.1769 5.5785

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