GENERAL INFO

Title: 000170411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 6 S 2
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: -1874.46563322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1820 1.8719 -1.8857 4.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0442 -177.4915 -173.6389 25.1267 -5.5760 4.2963

JOB |

Energies

Energy Value Units
SCF Done: -1874.46560803 Eh
Zero-point correction 0.461558 Eh
Thermal correction to Energy 0.493068 Eh
Thermal correction to Enthalpy 0.494012 Eh
Thermal correction to Gibbs Free Energy 0.391090 Eh
Sum of electronic and zero-point Energies -1874.004050 Eh
Sum of electronic and thermal Energies -1873.972540 Eh
Sum of electronic and thermal Enthalpies -1873.971596 Eh
Sum of electronic and thermal Free Energies -1874.074518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2045 1.7086 -1.9880 4.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0058 -176.7433 -173.9100 23.7572 -6.0628 4.1424

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