GENERAL INFO

Title: 000006791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4 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: -1083.73319053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3717 -1.4603 1.2900 5.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0327 -88.8908 -100.9321 -0.8412 -7.5712 -3.0895

JOB |

Energies

Energy Value Units
SCF Done: -1083.73318971 Eh
Zero-point correction 0.158178 Eh
Thermal correction to Energy 0.172003 Eh
Thermal correction to Enthalpy 0.172947 Eh
Thermal correction to Gibbs Free Energy 0.117752 Eh
Sum of electronic and zero-point Energies -1083.575012 Eh
Sum of electronic and thermal Energies -1083.561187 Eh
Sum of electronic and thermal Enthalpies -1083.560242 Eh
Sum of electronic and thermal Free Energies -1083.615438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3272 1.5752 1.3386 5.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1224 -88.6135 -101.3469 -1.3893 7.4101 2.7860

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