GENERAL INFO

Title: 000138656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -634.674597814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 -1.7543 -0.2329 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6661 -54.4668 -54.7268 3.1844 0.5992 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -634.674572700 Eh
Zero-point correction 0.184985 Eh
Thermal correction to Energy 0.194608 Eh
Thermal correction to Enthalpy 0.195552 Eh
Thermal correction to Gibbs Free Energy 0.151018 Eh
Sum of electronic and zero-point Energies -634.489587 Eh
Sum of electronic and thermal Energies -634.479965 Eh
Sum of electronic and thermal Enthalpies -634.479020 Eh
Sum of electronic and thermal Free Energies -634.523554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1876 1.7647 -0.0255 1.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7613 -54.0563 -54.7379 -2.9544 -0.0223 -0.0342

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