GENERAL INFO

Title: 000004182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 O 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1272.95337519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8564 2.7521 1.4280 11.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9732 -115.4208 -127.3926 -10.7746 1.5044 -6.7308

JOB |

Energies

Energy Value Units
SCF Done: -1272.95338886 Eh
Zero-point correction 0.194611 Eh
Thermal correction to Energy 0.213290 Eh
Thermal correction to Enthalpy 0.214235 Eh
Thermal correction to Gibbs Free Energy 0.145352 Eh
Sum of electronic and zero-point Energies -1272.758778 Eh
Sum of electronic and thermal Energies -1272.740098 Eh
Sum of electronic and thermal Enthalpies -1272.739154 Eh
Sum of electronic and thermal Free Energies -1272.808037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5929 1.9715 -1.0142 10.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1229 -119.1064 -123.4049 -6.5449 8.6388 -8.5211

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