GENERAL INFO

Title: 000187878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1093.02711562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 6.5137 -0.6427 6.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8169 -108.8062 -111.8202 29.9600 -7.4364 -0.4762

JOB |

Energies

Energy Value Units
SCF Done: -1093.02711430 Eh
Zero-point correction 0.319252 Eh
Thermal correction to Energy 0.339148 Eh
Thermal correction to Enthalpy 0.340092 Eh
Thermal correction to Gibbs Free Energy 0.267155 Eh
Sum of electronic and zero-point Energies -1092.707862 Eh
Sum of electronic and thermal Energies -1092.687966 Eh
Sum of electronic and thermal Enthalpies -1092.687022 Eh
Sum of electronic and thermal Free Energies -1092.759959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0933 6.4434 0.8620 6.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3800 -106.3283 -111.8094 -28.1004 -8.2926 0.7699

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