GENERAL INFO

Title: 000135572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1216.20279957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 -0.2788 1.6198 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7235 -136.9428 -150.7232 1.0368 -11.3786 3.0932

JOB |

Energies

Energy Value Units
SCF Done: -1216.20267645 Eh
Zero-point correction 0.468236 Eh
Thermal correction to Energy 0.495186 Eh
Thermal correction to Enthalpy 0.496130 Eh
Thermal correction to Gibbs Free Energy 0.408051 Eh
Sum of electronic and zero-point Energies -1215.734440 Eh
Sum of electronic and thermal Energies -1215.707490 Eh
Sum of electronic and thermal Enthalpies -1215.706546 Eh
Sum of electronic and thermal Free Energies -1215.794625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4895 -0.1085 -1.6319 1.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7105 -136.4503 -150.5552 0.1597 -11.2151 -1.5504

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