GENERAL INFO

Title: 000053832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -941.647705946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.0703 -0.1878 0.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7774 -82.7489 -95.0630 0.5521 4.0113 -2.4696

JOB |

Energies

Energy Value Units
SCF Done: -941.647686836 Eh
Zero-point correction 0.286693 Eh
Thermal correction to Energy 0.305785 Eh
Thermal correction to Enthalpy 0.306729 Eh
Thermal correction to Gibbs Free Energy 0.235273 Eh
Sum of electronic and zero-point Energies -941.360994 Eh
Sum of electronic and thermal Energies -941.341902 Eh
Sum of electronic and thermal Enthalpies -941.340958 Eh
Sum of electronic and thermal Free Energies -941.412414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -0.0461 0.1738 0.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0560 -82.2890 -96.0096 0.2354 4.0177 0.4151

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