GENERAL INFO

Title: 000281296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O3S
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: -1046.78277478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1635 -4.5530 -0.6477 6.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8051 -98.1192 -94.7162 -2.7800 5.7444 1.4566

JOB |

Energies

Energy Value Units
SCF Done: -1046.78276831 Eh
Zero-point correction 0.160929 Eh
Thermal correction to Energy 0.174677 Eh
Thermal correction to Enthalpy 0.175621 Eh
Thermal correction to Gibbs Free Energy 0.119698 Eh
Sum of electronic and zero-point Energies -1046.621839 Eh
Sum of electronic and thermal Energies -1046.608092 Eh
Sum of electronic and thermal Enthalpies -1046.607147 Eh
Sum of electronic and thermal Free Energies -1046.663070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7352 -4.7852 1.5772 6.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7718 -100.0606 -95.6083 5.2094 4.5869 0.2486

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