GENERAL INFO

Title: 000257290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O4
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: -831.014759752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7323 3.1933 -2.6358 5.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2431 -97.8884 -99.1835 2.7007 -1.8880 -2.0471

JOB |

Energies

Energy Value Units
SCF Done: -831.014743890 Eh
Zero-point correction 0.214869 Eh
Thermal correction to Energy 0.231016 Eh
Thermal correction to Enthalpy 0.231960 Eh
Thermal correction to Gibbs Free Energy 0.170756 Eh
Sum of electronic and zero-point Energies -830.799875 Eh
Sum of electronic and thermal Energies -830.783728 Eh
Sum of electronic and thermal Enthalpies -830.782784 Eh
Sum of electronic and thermal Free Energies -830.843988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3897 2.9843 1.7018 5.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0893 -95.7168 -99.5178 -6.1981 -1.4089 2.2767

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