GENERAL INFO

Title: 000148395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80260
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: -892.521884674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1839 -0.9541 1.3082 1.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6134 -92.8674 -95.4931 -2.7544 14.3746 1.7595

JOB |

Energies

Energy Value Units
SCF Done: -892.521920141 Eh
Zero-point correction 0.202046 Eh
Thermal correction to Energy 0.219462 Eh
Thermal correction to Enthalpy 0.220406 Eh
Thermal correction to Gibbs Free Energy 0.156989 Eh
Sum of electronic and zero-point Energies -892.319874 Eh
Sum of electronic and thermal Energies -892.302458 Eh
Sum of electronic and thermal Enthalpies -892.301514 Eh
Sum of electronic and thermal Free Energies -892.364931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.9288 -1.3391 1.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5569 -93.1973 -99.6218 2.5990 15.4088 -2.7611

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