GENERAL INFO

Title: 000262718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168223
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: -743.328043270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8584 -2.0710 1.1028 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7583 -58.6111 -55.7383 -8.2587 3.0720 -2.3813

JOB |

Energies

Energy Value Units
SCF Done: -743.328090974 Eh
Zero-point correction 0.120294 Eh
Thermal correction to Energy 0.130499 Eh
Thermal correction to Enthalpy 0.131443 Eh
Thermal correction to Gibbs Free Energy 0.083202 Eh
Sum of electronic and zero-point Energies -743.207797 Eh
Sum of electronic and thermal Energies -743.197592 Eh
Sum of electronic and thermal Enthalpies -743.196648 Eh
Sum of electronic and thermal Free Energies -743.244889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5814 -0.2991 -2.4116 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9686 -57.5802 -58.9710 -1.5447 -7.2010 2.6809

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