GENERAL INFO

Title: 000070207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 7 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: -1472.16080457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2078 -0.6365 -1.6876 2.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7719 -109.1082 -152.8877 -11.1458 -5.2498 -5.6450

JOB |

Energies

Energy Value Units
SCF Done: -1472.16074200 Eh
Zero-point correction 0.389086 Eh
Thermal correction to Energy 0.416947 Eh
Thermal correction to Enthalpy 0.417891 Eh
Thermal correction to Gibbs Free Energy 0.325109 Eh
Sum of electronic and zero-point Energies -1471.771656 Eh
Sum of electronic and thermal Energies -1471.743795 Eh
Sum of electronic and thermal Enthalpies -1471.742851 Eh
Sum of electronic and thermal Free Energies -1471.835633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2877 -2.4017 1.5082 2.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7239 -145.7623 -151.1692 -0.7176 -5.4200 8.2570

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