GENERAL INFO

Title: 000022330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 2 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: -743.153454159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6947 -1.7535 -0.8801 6.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5733 -47.5037 -62.0309 -3.4142 0.4680 -4.1524

JOB |

Energies

Energy Value Units
SCF Done: -743.153453700 Eh
Zero-point correction 0.120475 Eh
Thermal correction to Energy 0.129520 Eh
Thermal correction to Enthalpy 0.130464 Eh
Thermal correction to Gibbs Free Energy 0.086416 Eh
Sum of electronic and zero-point Energies -743.032979 Eh
Sum of electronic and thermal Energies -743.023934 Eh
Sum of electronic and thermal Enthalpies -743.022990 Eh
Sum of electronic and thermal Free Energies -743.067038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2631 2.8179 -0.8010 6.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0329 -48.7425 -62.2159 -5.4007 -1.5670 3.0749

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