GENERAL INFO

Title: 000287333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3S
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: -1183.99968722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 3.8427 -0.6133 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6344 -125.3394 -115.6364 6.3577 4.4869 -4.0454

JOB |

Energies

Energy Value Units
SCF Done: -1183.99966224 Eh
Zero-point correction 0.299278 Eh
Thermal correction to Energy 0.317602 Eh
Thermal correction to Enthalpy 0.318546 Eh
Thermal correction to Gibbs Free Energy 0.250606 Eh
Sum of electronic and zero-point Energies -1183.700384 Eh
Sum of electronic and thermal Energies -1183.682061 Eh
Sum of electronic and thermal Enthalpies -1183.681116 Eh
Sum of electronic and thermal Free Energies -1183.749057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3863 -3.8735 -0.2954 4.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0209 -121.8836 -118.1487 -5.7128 -5.5220 -5.9251

Report data Creative Commons License
This HTML file Creative Commons License