GENERAL INFO

Title: 000260147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O6S
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: -1471.86792373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0296 1.4507 -1.9283 5.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9846 -131.0609 -147.8255 -11.5143 2.4143 1.8073

JOB |

Energies

Energy Value Units
SCF Done: -1471.86791201 Eh
Zero-point correction 0.377658 Eh
Thermal correction to Energy 0.403728 Eh
Thermal correction to Enthalpy 0.404673 Eh
Thermal correction to Gibbs Free Energy 0.320482 Eh
Sum of electronic and zero-point Energies -1471.490254 Eh
Sum of electronic and thermal Energies -1471.464184 Eh
Sum of electronic and thermal Enthalpies -1471.463239 Eh
Sum of electronic and thermal Free Energies -1471.547430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2459 1.7944 0.6200 5.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4598 -133.3981 -144.2898 9.9594 -2.8969 -6.5298

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