GENERAL INFO

Title: 000106760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -969.512692947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0070 -2.3932 -0.4123 3.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7368 -84.0409 -86.8142 3.5648 1.9162 -0.7896

JOB |

Energies

Energy Value Units
SCF Done: -969.512684738 Eh
Zero-point correction 0.129029 Eh
Thermal correction to Energy 0.140017 Eh
Thermal correction to Enthalpy 0.140962 Eh
Thermal correction to Gibbs Free Energy 0.090671 Eh
Sum of electronic and zero-point Energies -969.383656 Eh
Sum of electronic and thermal Energies -969.372667 Eh
Sum of electronic and thermal Enthalpies -969.371723 Eh
Sum of electronic and thermal Free Energies -969.422014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9334 -2.4661 -0.3241 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9771 -85.0865 -86.8185 2.9407 1.3924 -1.2279

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