GENERAL INFO

Title: 000287175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185027
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: -933.810959732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6388 0.7560 -0.2873 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6004 -80.2868 -79.8687 -0.5312 -0.1703 0.7135

JOB |

Energies

Energy Value Units
SCF Done: -933.810919901 Eh
Zero-point correction 0.165200 Eh
Thermal correction to Energy 0.177913 Eh
Thermal correction to Enthalpy 0.178858 Eh
Thermal correction to Gibbs Free Energy 0.124472 Eh
Sum of electronic and zero-point Energies -933.645720 Eh
Sum of electronic and thermal Energies -933.633006 Eh
Sum of electronic and thermal Enthalpies -933.632062 Eh
Sum of electronic and thermal Free Energies -933.686448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7050 0.6556 -0.0182 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3459 -80.5077 -79.4460 1.6842 0.1702 0.2711

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