GENERAL INFO

Title: 000117862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2 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: -980.021152715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9388 -1.1201 -1.1481 3.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8380 -92.6225 -100.2064 -5.5858 -2.3735 0.7034

JOB |

Energies

Energy Value Units
SCF Done: -980.021164277 Eh
Zero-point correction 0.309068 Eh
Thermal correction to Energy 0.327571 Eh
Thermal correction to Enthalpy 0.328515 Eh
Thermal correction to Gibbs Free Energy 0.260313 Eh
Sum of electronic and zero-point Energies -979.712097 Eh
Sum of electronic and thermal Energies -979.693593 Eh
Sum of electronic and thermal Enthalpies -979.692649 Eh
Sum of electronic and thermal Free Energies -979.760851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9026 1.1142 -1.2413 3.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6669 -92.0702 -100.7660 -4.5030 2.1280 0.8323

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