GENERAL INFO

Title: 000097659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -1043.20623181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5996 -2.2059 -0.4568 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7616 -113.1607 -117.9737 20.8203 -0.6676 -0.5012

JOB |

Energies

Energy Value Units
SCF Done: -1043.20623481 Eh
Zero-point correction 0.454880 Eh
Thermal correction to Energy 0.479086 Eh
Thermal correction to Enthalpy 0.480030 Eh
Thermal correction to Gibbs Free Energy 0.396167 Eh
Sum of electronic and zero-point Energies -1042.751355 Eh
Sum of electronic and thermal Energies -1042.727149 Eh
Sum of electronic and thermal Enthalpies -1042.726205 Eh
Sum of electronic and thermal Free Energies -1042.810067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6135 2.2189 0.3252 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0373 -112.7955 -117.8994 -19.8831 2.0378 -0.6601

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