GENERAL INFO

Title: 000252863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32S
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: -987.928940705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3044 1.0816 1.6156 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5871 -118.9206 -114.5103 -1.0945 0.6155 -7.1966

JOB |

Energies

Energy Value Units
SCF Done: -987.928948709 Eh
Zero-point correction 0.435869 Eh
Thermal correction to Energy 0.458460 Eh
Thermal correction to Enthalpy 0.459404 Eh
Thermal correction to Gibbs Free Energy 0.380399 Eh
Sum of electronic and zero-point Energies -987.493080 Eh
Sum of electronic and thermal Energies -987.470489 Eh
Sum of electronic and thermal Enthalpies -987.469544 Eh
Sum of electronic and thermal Free Energies -987.548550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3090 -1.1397 1.5743 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5330 -119.0203 -113.8444 -1.1427 -0.6170 6.6370

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