GENERAL INFO

Title: 000122604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91845
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: -744.532839968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 -3.2328 -0.0641 3.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1686 -62.6431 -56.1507 2.8158 0.2524 0.0505

JOB |

Energies

Energy Value Units
SCF Done: -744.532838673 Eh
Zero-point correction 0.144519 Eh
Thermal correction to Energy 0.155093 Eh
Thermal correction to Enthalpy 0.156037 Eh
Thermal correction to Gibbs Free Energy 0.105389 Eh
Sum of electronic and zero-point Energies -744.388320 Eh
Sum of electronic and thermal Energies -744.377745 Eh
Sum of electronic and thermal Enthalpies -744.376801 Eh
Sum of electronic and thermal Free Energies -744.427450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 -3.2367 0.0335 3.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3936 -62.2266 -56.1508 -1.9016 0.2305 -0.1457

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