GENERAL INFO

Title: 000023736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15874
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: -744.491786349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9523 -0.2403 -0.5074 6.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7103 -53.9345 -56.1587 3.7348 -3.1334 4.3234

JOB |

Energies

Energy Value Units
SCF Done: -744.491756792 Eh
Zero-point correction 0.141440 Eh
Thermal correction to Energy 0.152542 Eh
Thermal correction to Enthalpy 0.153486 Eh
Thermal correction to Gibbs Free Energy 0.097919 Eh
Sum of electronic and zero-point Energies -744.350317 Eh
Sum of electronic and thermal Energies -744.339215 Eh
Sum of electronic and thermal Enthalpies -744.338271 Eh
Sum of electronic and thermal Free Energies -744.393838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9671 -0.2440 0.2267 6.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2335 -50.6161 -59.5167 1.2675 4.9237 -0.6966

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