GENERAL INFO

Title: 000040182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 6
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: -892.595866611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8995 -2.2666 0.6790 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2866 -99.7532 -94.0736 17.8596 10.9433 -0.9029

JOB |

Energies

Energy Value Units
SCF Done: -892.595875334 Eh
Zero-point correction 0.204870 Eh
Thermal correction to Energy 0.221416 Eh
Thermal correction to Enthalpy 0.222360 Eh
Thermal correction to Gibbs Free Energy 0.157583 Eh
Sum of electronic and zero-point Energies -892.391005 Eh
Sum of electronic and thermal Energies -892.374460 Eh
Sum of electronic and thermal Enthalpies -892.373516 Eh
Sum of electronic and thermal Free Energies -892.438293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9038 2.1981 0.8618 3.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8838 -99.5489 -93.8709 18.6909 -8.8554 0.1103

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