GENERAL INFO

Title: 000234203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6
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: -892.594920207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0178 0.0054 1.7717 9.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5593 -99.5627 -100.3461 -3.7973 -5.1437 -0.9368

JOB |

Energies

Energy Value Units
SCF Done: -892.594908462 Eh
Zero-point correction 0.201897 Eh
Thermal correction to Energy 0.219479 Eh
Thermal correction to Enthalpy 0.220423 Eh
Thermal correction to Gibbs Free Energy 0.155109 Eh
Sum of electronic and zero-point Energies -892.393012 Eh
Sum of electronic and thermal Energies -892.375430 Eh
Sum of electronic and thermal Enthalpies -892.374486 Eh
Sum of electronic and thermal Free Energies -892.439799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1700 0.0081 0.5982 9.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9076 -101.6624 -100.0951 -6.9552 -2.7878 -1.7133

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