GENERAL INFO

Title: 000007364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -665.760341332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8243 0.5764 0.0000 3.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5577 -43.7091 -50.2407 4.4838 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -665.760341850 Eh
Zero-point correction 0.074298 Eh
Thermal correction to Energy 0.080472 Eh
Thermal correction to Enthalpy 0.081416 Eh
Thermal correction to Gibbs Free Energy 0.043734 Eh
Sum of electronic and zero-point Energies -665.686044 Eh
Sum of electronic and thermal Energies -665.679870 Eh
Sum of electronic and thermal Enthalpies -665.678926 Eh
Sum of electronic and thermal Free Energies -665.716608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8645 -0.1601 0.0000 3.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4328 -42.8933 -50.2409 4.4792 0.0005 0.0000

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