GENERAL INFO

Title: 000181735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -991.539064500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3240 1.0661 -5.9030 6.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7583 -90.1026 -86.2860 -3.5614 3.1690 -0.2439

JOB |

Energies

Energy Value Units
SCF Done: -991.539098116 Eh
Zero-point correction 0.226556 Eh
Thermal correction to Energy 0.242990 Eh
Thermal correction to Enthalpy 0.243934 Eh
Thermal correction to Gibbs Free Energy 0.179166 Eh
Sum of electronic and zero-point Energies -991.312542 Eh
Sum of electronic and thermal Energies -991.296108 Eh
Sum of electronic and thermal Enthalpies -991.295164 Eh
Sum of electronic and thermal Free Energies -991.359933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1484 0.6948 5.9650 6.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3746 -90.3883 -86.1947 3.1658 5.1529 -0.0264

Report data Creative Commons License
This HTML file Creative Commons License