GENERAL INFO

Title: 000236020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14S
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: -710.762595038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7185 0.8639 0.8104 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1272 -60.5825 -65.3349 2.7659 2.5835 1.5308

JOB |

Energies

Energy Value Units
SCF Done: -710.762592091 Eh
Zero-point correction 0.198183 Eh
Thermal correction to Energy 0.208251 Eh
Thermal correction to Enthalpy 0.209195 Eh
Thermal correction to Gibbs Free Energy 0.162288 Eh
Sum of electronic and zero-point Energies -710.564409 Eh
Sum of electronic and thermal Energies -710.554341 Eh
Sum of electronic and thermal Enthalpies -710.553397 Eh
Sum of electronic and thermal Free Energies -710.600304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7118 -0.8905 0.7957 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2153 -60.6152 -65.4011 2.4772 -2.1173 -1.3908

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