GENERAL INFO

Title: 000085733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -1518.50186758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2070 3.9550 -1.1371 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5490 -146.1476 -145.8939 -3.2403 -0.3023 4.1906

JOB |

Energies

Energy Value Units
SCF Done: -1518.50191541 Eh
Zero-point correction 0.488809 Eh
Thermal correction to Energy 0.515653 Eh
Thermal correction to Enthalpy 0.516597 Eh
Thermal correction to Gibbs Free Energy 0.429575 Eh
Sum of electronic and zero-point Energies -1518.013106 Eh
Sum of electronic and thermal Energies -1517.986262 Eh
Sum of electronic and thermal Enthalpies -1517.985318 Eh
Sum of electronic and thermal Free Energies -1518.072340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 3.9482 1.1441 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4865 -144.1587 -146.0068 3.0092 -0.2237 -3.8567

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