GENERAL INFO

Title: 000271831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O6
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: -949.180796660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7542 6.3392 -1.7898 7.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6430 -101.9495 -108.5162 5.5775 11.7812 -0.7590

JOB |

Energies

Energy Value Units
SCF Done: -949.180795902 Eh
Zero-point correction 0.247392 Eh
Thermal correction to Energy 0.264326 Eh
Thermal correction to Enthalpy 0.265270 Eh
Thermal correction to Gibbs Free Energy 0.202981 Eh
Sum of electronic and zero-point Energies -948.933404 Eh
Sum of electronic and thermal Energies -948.916470 Eh
Sum of electronic and thermal Enthalpies -948.915525 Eh
Sum of electronic and thermal Free Energies -948.977815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 -6.3695 1.7657 7.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3626 -102.6138 -108.6887 -5.9719 -11.9087 -0.7627

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