GENERAL INFO

Title: 000076387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 5 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: -1476.43348512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4845 -0.7102 1.8817 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8648 -148.8731 -159.4045 -3.3874 -3.7754 -4.3374

JOB |

Energies

Energy Value Units
SCF Done: -1476.43354040 Eh
Zero-point correction 0.449439 Eh
Thermal correction to Energy 0.477720 Eh
Thermal correction to Enthalpy 0.478664 Eh
Thermal correction to Gibbs Free Energy 0.390185 Eh
Sum of electronic and zero-point Energies -1475.984102 Eh
Sum of electronic and thermal Energies -1475.955820 Eh
Sum of electronic and thermal Enthalpies -1475.954876 Eh
Sum of electronic and thermal Free Energies -1476.043356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4248 1.2673 1.5788 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7809 -146.7648 -159.8299 -2.6786 6.2932 -0.7520

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