GENERAL INFO

Title: 000262723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2S
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: -782.584313480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3751 2.9968 0.4943 3.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2869 -62.8187 -65.7251 5.5996 3.1809 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -782.584297757 Eh
Zero-point correction 0.148222 Eh
Thermal correction to Energy 0.159964 Eh
Thermal correction to Enthalpy 0.160908 Eh
Thermal correction to Gibbs Free Energy 0.108303 Eh
Sum of electronic and zero-point Energies -782.436076 Eh
Sum of electronic and thermal Energies -782.424334 Eh
Sum of electronic and thermal Enthalpies -782.423390 Eh
Sum of electronic and thermal Free Energies -782.475995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5916 1.3937 -2.5771 3.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4678 -64.4741 -63.3184 5.0635 -4.9418 -1.5644

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