GENERAL INFO

Title: 000084875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 S 2
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: -1283.00309201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4714 3.8840 -0.8031 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4875 -111.1303 -106.1701 4.8529 -0.7239 3.4118

JOB |

Energies

Energy Value Units
SCF Done: -1283.00306948 Eh
Zero-point correction 0.320714 Eh
Thermal correction to Energy 0.339795 Eh
Thermal correction to Enthalpy 0.340739 Eh
Thermal correction to Gibbs Free Energy 0.269783 Eh
Sum of electronic and zero-point Energies -1282.682355 Eh
Sum of electronic and thermal Energies -1282.663275 Eh
Sum of electronic and thermal Enthalpies -1282.662331 Eh
Sum of electronic and thermal Free Energies -1282.733287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4809 -3.8748 -0.8294 4.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5327 -108.4528 -106.2466 4.4300 0.8645 -3.1497

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