GENERAL INFO

Title: 000070815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3 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: -1031.78386507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4434 1.4144 -2.6490 4.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9764 -97.0683 -101.0674 -8.5387 7.3444 -0.1159

JOB |

Energies

Energy Value Units
SCF Done: -1031.78386873 Eh
Zero-point correction 0.277331 Eh
Thermal correction to Energy 0.294208 Eh
Thermal correction to Enthalpy 0.295152 Eh
Thermal correction to Gibbs Free Energy 0.229745 Eh
Sum of electronic and zero-point Energies -1031.506537 Eh
Sum of electronic and thermal Energies -1031.489661 Eh
Sum of electronic and thermal Enthalpies -1031.488717 Eh
Sum of electronic and thermal Free Energies -1031.554124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4815 -1.3638 -2.6255 4.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7051 -97.2799 -100.6011 -8.0395 -6.5154 0.2546

Report data Creative Commons License
This HTML file Creative Commons License