GENERAL INFO

Title: 000261143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O7S4
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: -2776.58648021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9199 -0.7753 -0.6033 10.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2132 -183.6248 -197.4607 -43.8731 32.0249 6.5711

JOB |

Energies

Energy Value Units
SCF Done: -2776.58640657 Eh
Zero-point correction 0.346130 Eh
Thermal correction to Energy 0.376198 Eh
Thermal correction to Enthalpy 0.377142 Eh
Thermal correction to Gibbs Free Energy 0.279270 Eh
Sum of electronic and zero-point Energies -2776.240276 Eh
Sum of electronic and thermal Energies -2776.210208 Eh
Sum of electronic and thermal Enthalpies -2776.209264 Eh
Sum of electronic and thermal Free Energies -2776.307136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7482 -0.8683 1.9863 10.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2155 -181.9898 -210.6557 37.1526 39.5000 -9.1142

Report data Creative Commons License
This HTML file Creative Commons License