GENERAL INFO

Title: 000170462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -992.511443037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3177 -0.8859 1.1229 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2811 -87.9734 -88.7900 -8.1302 5.4584 -2.0961

JOB |

Energies

Energy Value Units
SCF Done: -992.511409869 Eh
Zero-point correction 0.249807 Eh
Thermal correction to Energy 0.264805 Eh
Thermal correction to Enthalpy 0.265750 Eh
Thermal correction to Gibbs Free Energy 0.207129 Eh
Sum of electronic and zero-point Energies -992.261602 Eh
Sum of electronic and thermal Energies -992.246604 Eh
Sum of electronic and thermal Enthalpies -992.245660 Eh
Sum of electronic and thermal Free Energies -992.304281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2832 0.8692 -1.2613 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2655 -87.7490 -89.4130 7.9754 -5.6213 -1.7937

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