GENERAL INFO

Title: 000079728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3 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: -819.661422339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -1.2349 -0.2589 1.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9303 -63.6284 -63.2835 -7.2291 -5.3558 1.9169

JOB |

Energies

Energy Value Units
SCF Done: -819.661407745 Eh
Zero-point correction 0.147113 Eh
Thermal correction to Energy 0.158332 Eh
Thermal correction to Enthalpy 0.159276 Eh
Thermal correction to Gibbs Free Energy 0.108389 Eh
Sum of electronic and zero-point Energies -819.514294 Eh
Sum of electronic and thermal Energies -819.503076 Eh
Sum of electronic and thermal Enthalpies -819.502132 Eh
Sum of electronic and thermal Free Energies -819.553019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -1.1271 0.5678 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0169 -61.1948 -65.1583 -8.7216 0.1173 0.3981

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