GENERAL INFO

Title: 000141824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -706.239943899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6743 4.1383 0.3227 4.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0516 -57.5952 -55.3549 3.6725 -0.2100 0.0412

JOB |

Energies

Energy Value Units
SCF Done: -706.239949310 Eh
Zero-point correction 0.124333 Eh
Thermal correction to Energy 0.132953 Eh
Thermal correction to Enthalpy 0.133897 Eh
Thermal correction to Gibbs Free Energy 0.090849 Eh
Sum of electronic and zero-point Energies -706.115617 Eh
Sum of electronic and thermal Energies -706.106997 Eh
Sum of electronic and thermal Enthalpies -706.106052 Eh
Sum of electronic and thermal Free Energies -706.149100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1065 4.4332 -0.5397 4.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7086 -57.2575 -55.3547 -3.3788 -0.0020 0.0180

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