GENERAL INFO

Title: 000255325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O9S
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: -1778.20496366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1565 1.3897 -2.2103 2.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8143 -169.7725 -170.9094 9.2522 -8.3008 -11.9202

JOB |

Energies

Energy Value Units
SCF Done: -1778.20498480 Eh
Zero-point correction 0.491177 Eh
Thermal correction to Energy 0.522997 Eh
Thermal correction to Enthalpy 0.523941 Eh
Thermal correction to Gibbs Free Energy 0.423838 Eh
Sum of electronic and zero-point Energies -1777.713808 Eh
Sum of electronic and thermal Energies -1777.681988 Eh
Sum of electronic and thermal Enthalpies -1777.681044 Eh
Sum of electronic and thermal Free Energies -1777.781147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9447 -1.5375 -2.2120 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9959 -177.6462 -161.1085 5.4521 11.5846 7.3892

Report data Creative Commons License
This HTML file Creative Commons License