GENERAL INFO

Title: 000257258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O7S
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: -1545.82860612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1674 -3.2653 -2.4773 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3551 -145.7797 -160.0549 -11.0133 -14.6031 -7.2565

JOB |

Energies

Energy Value Units
SCF Done: -1545.82856052 Eh
Zero-point correction 0.359519 Eh
Thermal correction to Energy 0.383987 Eh
Thermal correction to Enthalpy 0.384931 Eh
Thermal correction to Gibbs Free Energy 0.304615 Eh
Sum of electronic and zero-point Energies -1545.469042 Eh
Sum of electronic and thermal Energies -1545.444574 Eh
Sum of electronic and thermal Enthalpies -1545.443630 Eh
Sum of electronic and thermal Free Energies -1545.523945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6918 3.5984 -1.5348 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6811 -153.9668 -153.2317 -9.6482 11.8431 10.7209

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