GENERAL INFO

Title: 000222512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2S
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: -936.008054135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2741 0.1227 -1.0348 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7668 -82.6212 -84.0034 -1.1432 -5.5918 -1.1292

JOB |

Energies

Energy Value Units
SCF Done: -936.008037206 Eh
Zero-point correction 0.193096 Eh
Thermal correction to Energy 0.207187 Eh
Thermal correction to Enthalpy 0.208131 Eh
Thermal correction to Gibbs Free Energy 0.149482 Eh
Sum of electronic and zero-point Energies -935.814941 Eh
Sum of electronic and thermal Energies -935.800850 Eh
Sum of electronic and thermal Enthalpies -935.799906 Eh
Sum of electronic and thermal Free Energies -935.858555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2051 0.3036 -1.0789 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2356 -82.2344 -84.1859 -1.6505 -5.1475 -0.4043

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