GENERAL INFO

Title: 000123570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -666.953678807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 -1.8684 0.0993 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3975 -48.2787 -46.4844 -2.0898 -1.3258 -2.9111

JOB |

Energies

Energy Value Units
SCF Done: -666.953666314 Eh
Zero-point correction 0.097126 Eh
Thermal correction to Energy 0.103963 Eh
Thermal correction to Enthalpy 0.104908 Eh
Thermal correction to Gibbs Free Energy 0.065603 Eh
Sum of electronic and zero-point Energies -666.856540 Eh
Sum of electronic and thermal Energies -666.849703 Eh
Sum of electronic and thermal Enthalpies -666.848759 Eh
Sum of electronic and thermal Free Energies -666.888064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7619 1.4685 -1.0257 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4202 -44.1276 -49.4102 -0.8277 2.0728 1.0143

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