GENERAL INFO

Title: 000143479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1 S 1
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: -745.483297305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0616 -1.5154 0.1862 3.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5743 -64.7386 -61.7206 9.8137 -0.5354 0.0757

JOB |

Energies

Energy Value Units
SCF Done: -745.483307804 Eh
Zero-point correction 0.152318 Eh
Thermal correction to Energy 0.162281 Eh
Thermal correction to Enthalpy 0.163225 Eh
Thermal correction to Gibbs Free Energy 0.116273 Eh
Sum of electronic and zero-point Energies -745.330989 Eh
Sum of electronic and thermal Energies -745.321027 Eh
Sum of electronic and thermal Enthalpies -745.320082 Eh
Sum of electronic and thermal Free Energies -745.367035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1013 -1.4415 -0.1009 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4818 -64.6942 -61.8093 10.5512 1.0515 -0.6248

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