GENERAL INFO

Title: 000278883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.608990098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 3.9953 -1.7707 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6835 -105.2899 -97.4334 6.1039 5.3747 -5.5536

JOB |

Energies

Energy Value Units
SCF Done: -797.608940483 Eh
Zero-point correction 0.212021 Eh
Thermal correction to Energy 0.228064 Eh
Thermal correction to Enthalpy 0.229008 Eh
Thermal correction to Gibbs Free Energy 0.167707 Eh
Sum of electronic and zero-point Energies -797.396920 Eh
Sum of electronic and thermal Energies -797.380877 Eh
Sum of electronic and thermal Enthalpies -797.379932 Eh
Sum of electronic and thermal Free Energies -797.441234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1611 -4.0177 -2.3037 5.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7275 -105.5248 -97.3496 9.1067 -4.0579 4.1210

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