GENERAL INFO

Title: 000268463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164394
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: -936.001079799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4080 2.0545 2.2847 3.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9789 -84.5387 -85.5217 -5.7584 4.7899 -0.7424

JOB |

Energies

Energy Value Units
SCF Done: -936.001060980 Eh
Zero-point correction 0.193928 Eh
Thermal correction to Energy 0.207600 Eh
Thermal correction to Enthalpy 0.208544 Eh
Thermal correction to Gibbs Free Energy 0.152212 Eh
Sum of electronic and zero-point Energies -935.807133 Eh
Sum of electronic and thermal Energies -935.793461 Eh
Sum of electronic and thermal Enthalpies -935.792517 Eh
Sum of electronic and thermal Free Energies -935.848849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2662 2.6329 1.6135 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7298 -83.5166 -85.3410 -5.1182 5.4786 -0.4582

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