GENERAL INFO

Title: 000228462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O6
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: -870.626502505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4697 -1.0366 3.7587 4.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1794 -80.5470 -91.4409 3.9092 3.0242 -0.2335

JOB |

Energies

Energy Value Units
SCF Done: -870.626479059 Eh
Zero-point correction 0.187465 Eh
Thermal correction to Energy 0.203103 Eh
Thermal correction to Enthalpy 0.204047 Eh
Thermal correction to Gibbs Free Energy 0.141959 Eh
Sum of electronic and zero-point Energies -870.439014 Eh
Sum of electronic and thermal Energies -870.423376 Eh
Sum of electronic and thermal Enthalpies -870.422432 Eh
Sum of electronic and thermal Free Energies -870.484520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3786 1.8850 3.4769 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8380 -79.5715 -91.8204 -1.0273 -3.0306 -1.2695

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