GENERAL INFO

Title: 000033524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1122.96673138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8794 -2.1132 0.0345 6.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9114 -92.9460 -102.2109 -5.4821 -5.8460 3.4630

JOB |

Energies

Energy Value Units
SCF Done: -1122.96662894 Eh
Zero-point correction 0.186359 Eh
Thermal correction to Energy 0.201470 Eh
Thermal correction to Enthalpy 0.202414 Eh
Thermal correction to Gibbs Free Energy 0.142350 Eh
Sum of electronic and zero-point Energies -1122.780270 Eh
Sum of electronic and thermal Energies -1122.765159 Eh
Sum of electronic and thermal Enthalpies -1122.764215 Eh
Sum of electronic and thermal Free Energies -1122.824279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1476 -1.1165 0.0232 6.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5087 -90.7109 -103.3690 -1.2382 -5.2254 2.9321

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