GENERAL INFO

Title: 000094678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 6 S 1
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: -1274.48352760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0378 2.6231 -0.5976 4.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3373 -98.7592 -112.8399 20.6304 4.6283 -10.3784

JOB |

Energies

Energy Value Units
SCF Done: -1274.48353215 Eh
Zero-point correction 0.213660 Eh
Thermal correction to Energy 0.232947 Eh
Thermal correction to Enthalpy 0.233891 Eh
Thermal correction to Gibbs Free Energy 0.163648 Eh
Sum of electronic and zero-point Energies -1274.269872 Eh
Sum of electronic and thermal Energies -1274.250585 Eh
Sum of electronic and thermal Enthalpies -1274.249641 Eh
Sum of electronic and thermal Free Energies -1274.319884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0005 2.7453 -0.0423 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0565 -96.1710 -116.4073 18.6268 8.6830 -7.2989

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