GENERAL INFO

Title: 000008536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 5 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: -1198.13938642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4001 -1.8339 -1.7443 8.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9362 -113.3446 -108.7846 -7.3326 6.6830 -2.8208

JOB |

Energies

Energy Value Units
SCF Done: -1198.13939736 Eh
Zero-point correction 0.189408 Eh
Thermal correction to Energy 0.205706 Eh
Thermal correction to Enthalpy 0.206650 Eh
Thermal correction to Gibbs Free Energy 0.145215 Eh
Sum of electronic and zero-point Energies -1197.949989 Eh
Sum of electronic and thermal Energies -1197.933692 Eh
Sum of electronic and thermal Enthalpies -1197.932747 Eh
Sum of electronic and thermal Free Energies -1197.994182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3836 -1.9451 1.7039 8.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2686 -112.1553 -108.9551 8.5514 4.8381 3.4803

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