GENERAL INFO

Title: 000080673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50480
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: -1083.73213322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6437 -1.5505 -1.2838 5.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1209 -80.4606 -100.6139 -8.3956 6.7589 -5.2570

JOB |

Energies

Energy Value Units
SCF Done: -1083.73212688 Eh
Zero-point correction 0.158014 Eh
Thermal correction to Energy 0.171828 Eh
Thermal correction to Enthalpy 0.172772 Eh
Thermal correction to Gibbs Free Energy 0.117603 Eh
Sum of electronic and zero-point Energies -1083.574113 Eh
Sum of electronic and thermal Energies -1083.560299 Eh
Sum of electronic and thermal Enthalpies -1083.559354 Eh
Sum of electronic and thermal Free Energies -1083.614524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7994 0.4893 1.4253 5.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3984 -83.6610 -101.2064 10.0845 -6.9430 -3.4443

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