GENERAL INFO

Title: 000085250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1 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: -669.364325018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 -1.9753 -0.6152 2.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2830 -57.6496 -50.1252 6.1271 -1.8521 0.4113

JOB |

Energies

Energy Value Units
SCF Done: -669.364331236 Eh
Zero-point correction 0.138694 Eh
Thermal correction to Energy 0.148202 Eh
Thermal correction to Enthalpy 0.149147 Eh
Thermal correction to Gibbs Free Energy 0.104950 Eh
Sum of electronic and zero-point Energies -669.225638 Eh
Sum of electronic and thermal Energies -669.216129 Eh
Sum of electronic and thermal Enthalpies -669.215185 Eh
Sum of electronic and thermal Free Energies -669.259381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4672 -1.8546 0.7977 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8688 -60.6530 -49.7808 -3.0161 -1.5149 0.4159

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