GENERAL INFO

Title: 000270872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2S
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: -896.762185897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1497 -0.3750 0.0749 0.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0354 -75.1822 -80.9293 4.8958 -0.9531 -1.3226

JOB |

Energies

Energy Value Units
SCF Done: -896.762202828 Eh
Zero-point correction 0.168789 Eh
Thermal correction to Energy 0.180912 Eh
Thermal correction to Enthalpy 0.181857 Eh
Thermal correction to Gibbs Free Energy 0.129157 Eh
Sum of electronic and zero-point Energies -896.593414 Eh
Sum of electronic and thermal Energies -896.581290 Eh
Sum of electronic and thermal Enthalpies -896.580346 Eh
Sum of electronic and thermal Free Energies -896.633046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 0.3846 0.0211 0.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9942 -75.1092 -81.2277 -5.0084 0.0157 -0.0030

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