GENERAL INFO

Title: 000164607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100496
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: -992.693244944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 1.0439 1.8624 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3543 -78.6865 -95.5836 0.9478 -4.6647 4.1443

JOB |

Energies

Energy Value Units
SCF Done: -992.693134753 Eh
Zero-point correction 0.247743 Eh
Thermal correction to Energy 0.264884 Eh
Thermal correction to Enthalpy 0.265828 Eh
Thermal correction to Gibbs Free Energy 0.201679 Eh
Sum of electronic and zero-point Energies -992.445392 Eh
Sum of electronic and thermal Energies -992.428251 Eh
Sum of electronic and thermal Enthalpies -992.427307 Eh
Sum of electronic and thermal Free Energies -992.491455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2089 0.9176 -1.9393 2.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0116 -79.3042 -95.1563 -1.2949 -3.5171 -5.2597

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