GENERAL INFO

Title: 000284333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2S
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: -743.125629485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5770 -0.0002 3.6876 6.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4272 -62.5558 -52.6251 -0.0111 6.8819 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -743.125646399 Eh
Zero-point correction 0.118085 Eh
Thermal correction to Energy 0.127885 Eh
Thermal correction to Enthalpy 0.128829 Eh
Thermal correction to Gibbs Free Energy 0.083697 Eh
Sum of electronic and zero-point Energies -743.007561 Eh
Sum of electronic and thermal Energies -742.997761 Eh
Sum of electronic and thermal Enthalpies -742.996817 Eh
Sum of electronic and thermal Free Energies -743.041950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0272 -0.0014 2.8941 6.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7623 -62.5560 -50.3024 0.0047 -5.0576 -0.0100

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