GENERAL INFO

Title: 000165569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 O 4 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: -1327.58167334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1735 2.0008 0.7323 3.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6793 -134.6845 -142.1194 11.5444 4.9712 -8.1437

JOB |

Energies

Energy Value Units
SCF Done: -1327.58169644 Eh
Zero-point correction 0.477646 Eh
Thermal correction to Energy 0.506827 Eh
Thermal correction to Enthalpy 0.507771 Eh
Thermal correction to Gibbs Free Energy 0.411461 Eh
Sum of electronic and zero-point Energies -1327.104051 Eh
Sum of electronic and thermal Energies -1327.074870 Eh
Sum of electronic and thermal Enthalpies -1327.073926 Eh
Sum of electronic and thermal Free Energies -1327.170235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1912 -1.9165 -0.8882 3.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3015 -132.9495 -143.3773 -9.8233 -5.7057 -7.4055

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