GENERAL INFO

Title: 000161653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 5 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: -969.723016861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1313 -2.8542 2.8320 4.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7451 -79.9343 -65.1848 5.2929 18.6200 -1.1441

JOB |

Energies

Energy Value Units
SCF Done: -969.723023434 Eh
Zero-point correction 0.153580 Eh
Thermal correction to Energy 0.167290 Eh
Thermal correction to Enthalpy 0.168235 Eh
Thermal correction to Gibbs Free Energy 0.110555 Eh
Sum of electronic and zero-point Energies -969.569444 Eh
Sum of electronic and thermal Energies -969.555733 Eh
Sum of electronic and thermal Enthalpies -969.554789 Eh
Sum of electronic and thermal Free Energies -969.612469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1359 -3.0429 2.6244 4.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6045 -79.6222 -65.7830 4.9710 18.3252 -2.2775

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