GENERAL INFO

Title: 000205697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124585
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: -1184.05386056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7152 3.5837 -2.7118 5.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0324 -117.4968 -125.5357 -5.5649 -30.1937 -1.3976

JOB |

Energies

Energy Value Units
SCF Done: -1184.05381877 Eh
Zero-point correction 0.297197 Eh
Thermal correction to Energy 0.317976 Eh
Thermal correction to Enthalpy 0.318921 Eh
Thermal correction to Gibbs Free Energy 0.245960 Eh
Sum of electronic and zero-point Energies -1183.756622 Eh
Sum of electronic and thermal Energies -1183.735842 Eh
Sum of electronic and thermal Enthalpies -1183.734898 Eh
Sum of electronic and thermal Free Energies -1183.807859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6866 3.3937 2.9714 5.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7983 -118.2289 -125.3862 8.1446 -28.9880 1.7356

Report data Creative Commons License
This HTML file Creative Commons License