GENERAL INFO

Title: 000200361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2 S 1
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: -838.896290988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6663 4.8507 0.0295 7.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9330 -68.7602 -73.5194 4.9832 4.9726 3.3128

JOB |

Energies

Energy Value Units
SCF Done: -838.896267669 Eh
Zero-point correction 0.189287 Eh
Thermal correction to Energy 0.201324 Eh
Thermal correction to Enthalpy 0.202268 Eh
Thermal correction to Gibbs Free Energy 0.150676 Eh
Sum of electronic and zero-point Energies -838.706981 Eh
Sum of electronic and thermal Energies -838.694944 Eh
Sum of electronic and thermal Enthalpies -838.694000 Eh
Sum of electronic and thermal Free Energies -838.745591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8201 4.6645 -0.0636 7.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9172 -68.1769 -73.5838 -3.2678 4.8404 -3.5289

Report data Creative Commons License
This HTML file Creative Commons License