GENERAL INFO

Title: 000137130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71241
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: -634.671856371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 -0.9002 1.6823 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0507 -52.5597 -55.7296 0.1857 -2.0165 2.4961

JOB |

Energies

Energy Value Units
SCF Done: -634.671849601 Eh
Zero-point correction 0.183520 Eh
Thermal correction to Energy 0.193572 Eh
Thermal correction to Enthalpy 0.194516 Eh
Thermal correction to Gibbs Free Energy 0.149671 Eh
Sum of electronic and zero-point Energies -634.488330 Eh
Sum of electronic and thermal Energies -634.478278 Eh
Sum of electronic and thermal Enthalpies -634.477333 Eh
Sum of electronic and thermal Free Energies -634.522178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9105 0.1021 1.7724 1.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6458 -51.0105 -55.8714 -0.2894 -1.6473 0.0455

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