GENERAL INFO

Title: 000170756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -1056.20695758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3015 -2.5091 0.2513 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5826 -108.2251 -107.9594 -15.0201 1.8957 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -1056.20695198 Eh
Zero-point correction 0.335962 Eh
Thermal correction to Energy 0.356806 Eh
Thermal correction to Enthalpy 0.357750 Eh
Thermal correction to Gibbs Free Energy 0.282730 Eh
Sum of electronic and zero-point Energies -1055.870990 Eh
Sum of electronic and thermal Energies -1055.850146 Eh
Sum of electronic and thermal Enthalpies -1055.849202 Eh
Sum of electronic and thermal Free Energies -1055.924222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2940 2.5299 -0.0898 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1777 -108.4203 -107.9076 14.2956 -0.8180 -0.0992

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