GENERAL INFO

Title: 000105881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -744.519876757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4974 0.2509 1.3171 2.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7929 -60.0020 -56.6939 9.6151 -1.5770 2.8008

JOB |

Energies

Energy Value Units
SCF Done: -744.519847463 Eh
Zero-point correction 0.141942 Eh
Thermal correction to Energy 0.151833 Eh
Thermal correction to Enthalpy 0.152777 Eh
Thermal correction to Gibbs Free Energy 0.104104 Eh
Sum of electronic and zero-point Energies -744.377905 Eh
Sum of electronic and thermal Energies -744.368014 Eh
Sum of electronic and thermal Enthalpies -744.367070 Eh
Sum of electronic and thermal Free Energies -744.415743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 0.4308 1.2950 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6011 -57.9807 -56.9329 10.6136 -2.8197 2.9150

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