GENERAL INFO

Title: 000296642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3S
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: -933.657211737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7230 6.5325 2.1488 6.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7486 -86.0373 -69.5380 -3.8653 -1.4752 -1.4872

JOB |

Energies

Energy Value Units
SCF Done: -933.657157447 Eh
Zero-point correction 0.166516 Eh
Thermal correction to Energy 0.177737 Eh
Thermal correction to Enthalpy 0.178681 Eh
Thermal correction to Gibbs Free Energy 0.130052 Eh
Sum of electronic and zero-point Energies -933.490642 Eh
Sum of electronic and thermal Energies -933.479421 Eh
Sum of electronic and thermal Enthalpies -933.478477 Eh
Sum of electronic and thermal Free Energies -933.527105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 6.4580 2.1508 6.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1430 -83.1555 -69.4737 -0.9853 0.6396 -0.9519

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