GENERAL INFO

Title: 000257112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3S
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: -1070.04854389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 -1.9699 1.5538 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7476 -101.3254 -97.5421 0.4408 6.1241 5.0382

JOB |

Energies

Energy Value Units
SCF Done: -1070.04850459 Eh
Zero-point correction 0.282369 Eh
Thermal correction to Energy 0.301203 Eh
Thermal correction to Enthalpy 0.302147 Eh
Thermal correction to Gibbs Free Energy 0.234064 Eh
Sum of electronic and zero-point Energies -1069.766135 Eh
Sum of electronic and thermal Energies -1069.747301 Eh
Sum of electronic and thermal Enthalpies -1069.746357 Eh
Sum of electronic and thermal Free Energies -1069.814441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7602 1.9540 -1.4635 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8792 -101.8807 -96.9869 0.4236 -6.6333 4.1426

Report data Creative Commons License
This HTML file Creative Commons License