GENERAL INFO

Title: C8H7SO3H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319139
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -933.789586636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2945 1.2592 -2.2519 5.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5286 -73.3626 -78.7946 3.5667 -7.2561 -2.0639

JOB |

Energies

Energy Value Units
SCF Done: -933.789586636 Eh
Zero-point correction 0.148335 Eh
Thermal correction to Energy 0.159536 Eh
Thermal correction to Enthalpy 0.160480 Eh
Thermal correction to Gibbs Free Energy 0.109815 Eh
Sum of electronic and zero-point Energies -933.641252 Eh
Sum of electronic and thermal Energies -933.630051 Eh
Sum of electronic and thermal Enthalpies -933.629107 Eh
Sum of electronic and thermal Free Energies -933.679772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2945 1.2591 -2.2519 5.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5285 -73.3626 -78.7946 3.5667 -7.2561 -2.0639

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