GENERAL INFO

Title: 000288008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O6
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: -947.979566726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1119 -0.0366 -0.7291 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1530 -106.9642 -109.7414 12.4763 1.1953 -10.4798

JOB |

Energies

Energy Value Units
SCF Done: -947.979554508 Eh
Zero-point correction 0.223592 Eh
Thermal correction to Energy 0.240570 Eh
Thermal correction to Enthalpy 0.241514 Eh
Thermal correction to Gibbs Free Energy 0.177925 Eh
Sum of electronic and zero-point Energies -947.755962 Eh
Sum of electronic and thermal Energies -947.738984 Eh
Sum of electronic and thermal Enthalpies -947.738040 Eh
Sum of electronic and thermal Free Energies -947.801630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1367 -0.4538 0.1699 6.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0695 -117.6911 -100.6789 11.3347 -7.6793 -3.5618

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