GENERAL INFO

Title: 000127739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66448
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: -860.844678500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6194 -1.8634 -0.4702 2.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0788 -70.6707 -83.9596 -1.0760 -0.0350 6.5641

JOB |

Energies

Energy Value Units
SCF Done: -860.844715493 Eh
Zero-point correction 0.192850 Eh
Thermal correction to Energy 0.204715 Eh
Thermal correction to Enthalpy 0.205659 Eh
Thermal correction to Gibbs Free Energy 0.154444 Eh
Sum of electronic and zero-point Energies -860.651866 Eh
Sum of electronic and thermal Energies -860.640001 Eh
Sum of electronic and thermal Enthalpies -860.639057 Eh
Sum of electronic and thermal Free Energies -860.690272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 1.8842 -0.5844 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6716 -71.1606 -83.0619 -0.9917 -1.2423 -7.2317

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