GENERAL INFO

Title: 000033187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -940.780467979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4562 -2.2979 -1.3718 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8047 -91.7267 -89.0457 -3.2898 -4.8783 -0.5277

JOB |

Energies

Energy Value Units
SCF Done: -940.780462945 Eh
Zero-point correction 0.281554 Eh
Thermal correction to Energy 0.298822 Eh
Thermal correction to Enthalpy 0.299766 Eh
Thermal correction to Gibbs Free Energy 0.233385 Eh
Sum of electronic and zero-point Energies -940.498909 Eh
Sum of electronic and thermal Energies -940.481641 Eh
Sum of electronic and thermal Enthalpies -940.480697 Eh
Sum of electronic and thermal Free Energies -940.547078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5643 2.3435 -1.1592 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5365 -90.4986 -89.2649 -2.9844 4.5095 0.0091

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