GENERAL INFO

Title: 000082472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -860.836664151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3124 0.0841 -4.4819 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0502 -73.0706 -84.6958 0.3268 -17.0522 0.1755

JOB |

Energies

Energy Value Units
SCF Done: -860.836661173 Eh
Zero-point correction 0.190521 Eh
Thermal correction to Energy 0.202689 Eh
Thermal correction to Enthalpy 0.203633 Eh
Thermal correction to Gibbs Free Energy 0.148859 Eh
Sum of electronic and zero-point Energies -860.646140 Eh
Sum of electronic and thermal Energies -860.633972 Eh
Sum of electronic and thermal Enthalpies -860.633028 Eh
Sum of electronic and thermal Free Energies -860.687803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3607 0.1365 -4.4770 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8666 -73.0765 -84.9929 0.4869 -15.7141 0.3192

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