GENERAL INFO

Title: 000070780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -931.275673099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1970 -1.1665 0.0014 5.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7376 -85.5563 -84.8481 13.0288 -0.0038 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -931.275659168 Eh
Zero-point correction 0.121100 Eh
Thermal correction to Energy 0.131644 Eh
Thermal correction to Enthalpy 0.132588 Eh
Thermal correction to Gibbs Free Energy 0.084186 Eh
Sum of electronic and zero-point Energies -931.154560 Eh
Sum of electronic and thermal Energies -931.144015 Eh
Sum of electronic and thermal Enthalpies -931.143071 Eh
Sum of electronic and thermal Free Energies -931.191473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3235 0.1619 -0.0014 5.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3713 -80.1305 -84.8476 -14.6638 0.0025 -0.0034

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