GENERAL INFO

Title: 000029864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -805.287526799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3728 0.5786 -0.0109 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2766 -78.5959 -75.9550 -6.2936 0.0710 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -805.287526353 Eh
Zero-point correction 0.241466 Eh
Thermal correction to Energy 0.256211 Eh
Thermal correction to Enthalpy 0.257155 Eh
Thermal correction to Gibbs Free Energy 0.197190 Eh
Sum of electronic and zero-point Energies -805.046061 Eh
Sum of electronic and thermal Energies -805.031315 Eh
Sum of electronic and thermal Enthalpies -805.030371 Eh
Sum of electronic and thermal Free Energies -805.090336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3547 -0.7270 0.0016 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6370 -79.1226 -75.9544 7.8399 0.0019 0.0036

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