GENERAL INFO

Title: 000244971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4
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: -721.523564971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0053 -1.5999 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9766 -85.3380 -77.8026 -5.5986 0.0238 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -721.523564540 Eh
Zero-point correction 0.200988 Eh
Thermal correction to Energy 0.217061 Eh
Thermal correction to Enthalpy 0.218005 Eh
Thermal correction to Gibbs Free Energy 0.154983 Eh
Sum of electronic and zero-point Energies -721.322576 Eh
Sum of electronic and thermal Energies -721.306504 Eh
Sum of electronic and thermal Enthalpies -721.305560 Eh
Sum of electronic and thermal Free Energies -721.368582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -1.5999 -0.0064 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2272 -78.7088 -85.0875 -0.0086 6.4151 0.0040

Report data Creative Commons License
This HTML file Creative Commons License