GENERAL INFO

Title: 000016568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -788.249987953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 4.3101 0.7489 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0915 -77.3833 -70.6333 -0.0236 -0.0219 0.3950

JOB |

Energies

Energy Value Units
SCF Done: -788.249999481 Eh
Zero-point correction 0.244880 Eh
Thermal correction to Energy 0.259389 Eh
Thermal correction to Enthalpy 0.260334 Eh
Thermal correction to Gibbs Free Energy 0.201415 Eh
Sum of electronic and zero-point Energies -788.005119 Eh
Sum of electronic and thermal Energies -787.990610 Eh
Sum of electronic and thermal Enthalpies -787.989666 Eh
Sum of electronic and thermal Free Energies -788.048584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -4.0796 -1.5787 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0917 -77.3943 -71.2467 0.0234 0.0338 -1.6093

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