GENERAL INFO

Title: 000289289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O3S
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: -818.277382540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0890 0.2422 -1.2404 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0841 -58.2144 -63.5031 7.8965 1.8356 -8.2647

JOB |

Energies

Energy Value Units
SCF Done: -818.277370363 Eh
Zero-point correction 0.124965 Eh
Thermal correction to Energy 0.134517 Eh
Thermal correction to Enthalpy 0.135462 Eh
Thermal correction to Gibbs Free Energy 0.090320 Eh
Sum of electronic and zero-point Energies -818.152406 Eh
Sum of electronic and thermal Energies -818.142853 Eh
Sum of electronic and thermal Enthalpies -818.141909 Eh
Sum of electronic and thermal Free Energies -818.187050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1190 0.1939 1.1192 5.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9344 -59.1263 -62.6857 -7.5622 1.9848 8.7531

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