GENERAL INFO

Title: 000206585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3S
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: -1144.94183979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8170 3.8811 0.1056 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3509 -113.1062 -112.6136 -2.5901 0.8775 -0.7786

JOB |

Energies

Energy Value Units
SCF Done: -1144.94178481 Eh
Zero-point correction 0.273303 Eh
Thermal correction to Energy 0.292168 Eh
Thermal correction to Enthalpy 0.293112 Eh
Thermal correction to Gibbs Free Energy 0.222819 Eh
Sum of electronic and zero-point Energies -1144.668482 Eh
Sum of electronic and thermal Energies -1144.649617 Eh
Sum of electronic and thermal Enthalpies -1144.648672 Eh
Sum of electronic and thermal Free Energies -1144.718966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9939 -3.6522 0.0273 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2305 -112.7567 -112.5693 -1.0176 0.0482 0.0129

Report data Creative Commons License
This HTML file Creative Commons License