GENERAL INFO

Title: 000145193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -672.709593971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1033 -1.4355 0.7492 1.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0792 -61.1563 -57.6740 -2.0208 0.4487 0.6296

JOB |

Energies

Energy Value Units
SCF Done: -672.709539318 Eh
Zero-point correction 0.190579 Eh
Thermal correction to Energy 0.201984 Eh
Thermal correction to Enthalpy 0.202928 Eh
Thermal correction to Gibbs Free Energy 0.151562 Eh
Sum of electronic and zero-point Energies -672.518960 Eh
Sum of electronic and thermal Energies -672.507556 Eh
Sum of electronic and thermal Enthalpies -672.506612 Eh
Sum of electronic and thermal Free Energies -672.557977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 1.1973 1.0901 1.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1190 -60.3920 -58.2556 -1.6868 -0.8163 -1.3248

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