GENERAL INFO

Title: 000290814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2S
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: -897.873678771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 0.3932 0.1988 1.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2329 -73.5277 -81.0680 -1.2287 -2.6053 1.2076

JOB |

Energies

Energy Value Units
SCF Done: -897.873683850 Eh
Zero-point correction 0.187706 Eh
Thermal correction to Energy 0.200895 Eh
Thermal correction to Enthalpy 0.201839 Eh
Thermal correction to Gibbs Free Energy 0.148088 Eh
Sum of electronic and zero-point Energies -897.685978 Eh
Sum of electronic and thermal Energies -897.672789 Eh
Sum of electronic and thermal Enthalpies -897.671845 Eh
Sum of electronic and thermal Free Energies -897.725596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 -0.4567 -0.1988 1.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6017 -74.0357 -80.4032 0.5395 3.4742 1.8702

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