GENERAL INFO

Title: 000271499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172004
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: -896.751640637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6039 -1.4170 -1.6163 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1301 -70.2511 -79.9848 -2.5115 -3.4575 -5.4069

JOB |

Energies

Energy Value Units
SCF Done: -896.751574078 Eh
Zero-point correction 0.168410 Eh
Thermal correction to Energy 0.180456 Eh
Thermal correction to Enthalpy 0.181400 Eh
Thermal correction to Gibbs Free Energy 0.128831 Eh
Sum of electronic and zero-point Energies -896.583164 Eh
Sum of electronic and thermal Energies -896.571118 Eh
Sum of electronic and thermal Enthalpies -896.570174 Eh
Sum of electronic and thermal Free Energies -896.622743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 1.1554 1.7503 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3286 -68.6150 -80.6309 3.0567 3.3281 -1.4882

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