GENERAL INFO

Title: 000247710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O6S
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: -1354.14922450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1754 -4.8681 -3.7266 6.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6819 -125.6169 -126.0126 16.3235 5.7546 1.3309

JOB |

Energies

Energy Value Units
SCF Done: -1354.14912244 Eh
Zero-point correction 0.296308 Eh
Thermal correction to Energy 0.316603 Eh
Thermal correction to Enthalpy 0.317548 Eh
Thermal correction to Gibbs Free Energy 0.246427 Eh
Sum of electronic and zero-point Energies -1353.852814 Eh
Sum of electronic and thermal Energies -1353.832519 Eh
Sum of electronic and thermal Enthalpies -1353.831575 Eh
Sum of electronic and thermal Free Energies -1353.902696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 3.8437 4.7769 6.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0969 -128.5349 -122.3956 -12.6067 -8.2167 2.3672

Report data Creative Commons License
This HTML file Creative Commons License