GENERAL INFO

Title: 000249989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152905
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: -949.173771792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2136 -2.0949 2.5536 5.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9343 -109.1656 -102.4243 5.5694 0.4130 1.6067

JOB |

Energies

Energy Value Units
SCF Done: -949.173772244 Eh
Zero-point correction 0.245697 Eh
Thermal correction to Energy 0.263596 Eh
Thermal correction to Enthalpy 0.264540 Eh
Thermal correction to Gibbs Free Energy 0.199451 Eh
Sum of electronic and zero-point Energies -948.928075 Eh
Sum of electronic and thermal Energies -948.910176 Eh
Sum of electronic and thermal Enthalpies -948.909232 Eh
Sum of electronic and thermal Free Energies -948.974321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0466 3.3062 1.1635 5.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4694 -108.3386 -102.8125 3.2067 -3.7195 2.3856

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