GENERAL INFO

Title: 000261504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4S
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: -1127.74947546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4969 -0.4705 -1.3875 4.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6693 -114.1427 -105.4230 -9.8028 -2.5189 0.1090

JOB |

Energies

Energy Value Units
SCF Done: -1127.74939367 Eh
Zero-point correction 0.273299 Eh
Thermal correction to Energy 0.291885 Eh
Thermal correction to Enthalpy 0.292830 Eh
Thermal correction to Gibbs Free Energy 0.226653 Eh
Sum of electronic and zero-point Energies -1127.476094 Eh
Sum of electronic and thermal Energies -1127.457508 Eh
Sum of electronic and thermal Enthalpies -1127.456564 Eh
Sum of electronic and thermal Free Energies -1127.522741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5365 0.4371 1.2634 4.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8957 -113.1918 -105.4763 10.1625 1.4194 1.2959

Report data Creative Commons License
This HTML file Creative Commons License