GENERAL INFO

Title: 000091373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -987.927375917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1328 -1.6063 0.0165 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4134 -114.1128 -111.7297 -17.0346 0.1850 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -987.927378008 Eh
Zero-point correction 0.436106 Eh
Thermal correction to Energy 0.458923 Eh
Thermal correction to Enthalpy 0.459868 Eh
Thermal correction to Gibbs Free Energy 0.379810 Eh
Sum of electronic and zero-point Energies -987.491272 Eh
Sum of electronic and thermal Energies -987.468455 Eh
Sum of electronic and thermal Enthalpies -987.467510 Eh
Sum of electronic and thermal Free Energies -987.547568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 1.5980 0.0117 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3392 -113.8046 -111.7293 -15.9627 -0.1167 0.0160

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