GENERAL INFO

Title: 000292851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24S
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: -830.929193672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7640 -1.1240 1.0067 1.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8454 -85.7752 -86.2088 1.9477 -4.3397 -0.7761

JOB |

Energies

Energy Value Units
SCF Done: -830.929177010 Eh
Zero-point correction 0.325824 Eh
Thermal correction to Energy 0.343321 Eh
Thermal correction to Enthalpy 0.344265 Eh
Thermal correction to Gibbs Free Energy 0.275870 Eh
Sum of electronic and zero-point Energies -830.603353 Eh
Sum of electronic and thermal Energies -830.585856 Eh
Sum of electronic and thermal Enthalpies -830.584912 Eh
Sum of electronic and thermal Free Energies -830.653307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 1.1948 0.9344 1.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3687 -85.4956 -86.2672 1.9895 3.9526 0.8518

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