GENERAL INFO

Title: 000059264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 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: -1137.90363991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -2.7183 -2.4950 3.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5200 -128.2851 -125.4186 -7.7752 -4.9205 -3.7122

JOB |

Energies

Energy Value Units
SCF Done: -1137.90364329 Eh
Zero-point correction 0.426474 Eh
Thermal correction to Energy 0.451533 Eh
Thermal correction to Enthalpy 0.452477 Eh
Thermal correction to Gibbs Free Energy 0.368024 Eh
Sum of electronic and zero-point Energies -1137.477169 Eh
Sum of electronic and thermal Energies -1137.452110 Eh
Sum of electronic and thermal Enthalpies -1137.451166 Eh
Sum of electronic and thermal Free Energies -1137.535619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 2.7049 2.5080 3.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2988 -127.9972 -125.2945 8.1895 5.4412 -3.4963

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