GENERAL INFO

Title: 000091201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59234
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: -1472.16333268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2225 1.0628 -1.0642 5.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6170 -142.9627 -142.1320 2.6714 7.1236 5.9286

JOB |

Energies

Energy Value Units
SCF Done: -1472.16338090 Eh
Zero-point correction 0.389602 Eh
Thermal correction to Energy 0.417821 Eh
Thermal correction to Enthalpy 0.418765 Eh
Thermal correction to Gibbs Free Energy 0.324341 Eh
Sum of electronic and zero-point Energies -1471.773779 Eh
Sum of electronic and thermal Energies -1471.745560 Eh
Sum of electronic and thermal Enthalpies -1471.744616 Eh
Sum of electronic and thermal Free Energies -1471.839040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2140 1.2223 -0.9243 5.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8534 -142.0365 -142.2142 1.7237 5.1933 6.1951

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