GENERAL INFO

Title: 000191255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 3 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: -1048.01873239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1505 2.2779 3.5594 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9862 -97.1985 -96.2692 13.4518 6.3272 -3.0520

JOB |

Energies

Energy Value Units
SCF Done: -1048.01871929 Eh
Zero-point correction 0.185885 Eh
Thermal correction to Energy 0.199296 Eh
Thermal correction to Enthalpy 0.200240 Eh
Thermal correction to Gibbs Free Energy 0.142971 Eh
Sum of electronic and zero-point Energies -1047.832834 Eh
Sum of electronic and thermal Energies -1047.819423 Eh
Sum of electronic and thermal Enthalpies -1047.818479 Eh
Sum of electronic and thermal Free Energies -1047.875749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 0.9546 4.1353 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7307 -95.3324 -97.8910 10.0305 8.5115 -2.8629

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