GENERAL INFO

Title: 000254126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S
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: -1068.34387160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1194 -0.3990 -4.9552 5.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8203 -100.2878 -112.8262 -3.9265 -1.2907 -3.9769

JOB |

Energies

Energy Value Units
SCF Done: -1068.34383413 Eh
Zero-point correction 0.240922 Eh
Thermal correction to Energy 0.258424 Eh
Thermal correction to Enthalpy 0.259368 Eh
Thermal correction to Gibbs Free Energy 0.191831 Eh
Sum of electronic and zero-point Energies -1068.102912 Eh
Sum of electronic and thermal Energies -1068.085411 Eh
Sum of electronic and thermal Enthalpies -1068.084466 Eh
Sum of electronic and thermal Free Energies -1068.152003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0042 2.8346 -4.1416 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8338 -107.8004 -105.5526 -1.7941 0.8844 6.3211

Report data Creative Commons License
This HTML file Creative Commons License