GENERAL INFO

Title: 000078201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 4 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: -894.657466463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8345 5.5945 -0.4199 6.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3047 -71.4766 -67.3680 -3.6884 -3.4396 -0.6995

JOB |

Energies

Energy Value Units
SCF Done: -894.657453242 Eh
Zero-point correction 0.149710 Eh
Thermal correction to Energy 0.162659 Eh
Thermal correction to Enthalpy 0.163603 Eh
Thermal correction to Gibbs Free Energy 0.109171 Eh
Sum of electronic and zero-point Energies -894.507744 Eh
Sum of electronic and thermal Energies -894.494794 Eh
Sum of electronic and thermal Enthalpies -894.493850 Eh
Sum of electronic and thermal Free Energies -894.548282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3220 -3.5252 -3.8826 6.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8946 -67.0811 -70.4918 -1.7434 4.2004 -1.5892

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