GENERAL INFO

Title: 000277285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O3S
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: -932.641893446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 -1.5387 0.5860 1.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2706 -73.5757 -77.2016 3.0101 1.0345 2.8799

JOB |

Energies

Energy Value Units
SCF Done: -932.641861020 Eh
Zero-point correction 0.144382 Eh
Thermal correction to Energy 0.156162 Eh
Thermal correction to Enthalpy 0.157106 Eh
Thermal correction to Gibbs Free Energy 0.104688 Eh
Sum of electronic and zero-point Energies -932.497479 Eh
Sum of electronic and thermal Energies -932.485699 Eh
Sum of electronic and thermal Enthalpies -932.484755 Eh
Sum of electronic and thermal Free Energies -932.537173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6066 -1.3656 0.8728 1.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6921 -72.2808 -78.2280 3.4469 0.1405 1.9704

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