GENERAL INFO

Title: 000187459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111598
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: -1122.98738782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0281 -2.8144 2.2496 9.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3820 -88.8609 -105.8444 11.5278 -12.2905 2.1588

JOB |

Energies

Energy Value Units
SCF Done: -1122.98738919 Eh
Zero-point correction 0.183871 Eh
Thermal correction to Energy 0.200044 Eh
Thermal correction to Enthalpy 0.200989 Eh
Thermal correction to Gibbs Free Energy 0.137701 Eh
Sum of electronic and zero-point Energies -1122.803518 Eh
Sum of electronic and thermal Energies -1122.787345 Eh
Sum of electronic and thermal Enthalpies -1122.786401 Eh
Sum of electronic and thermal Free Energies -1122.849688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1980 2.6578 1.6796 9.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1744 -87.6484 -104.3383 8.9010 10.4836 -1.4519

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