GENERAL INFO

Title: 000260209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159698
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: -1184.13233543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7273 -3.0065 -2.7547 7.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6228 -109.4556 -120.7310 9.6892 -15.0900 1.0386

JOB |

Energies

Energy Value Units
SCF Done: -1184.13237080 Eh
Zero-point correction 0.298181 Eh
Thermal correction to Energy 0.318873 Eh
Thermal correction to Enthalpy 0.319817 Eh
Thermal correction to Gibbs Free Energy 0.246599 Eh
Sum of electronic and zero-point Energies -1183.834190 Eh
Sum of electronic and thermal Energies -1183.813498 Eh
Sum of electronic and thermal Enthalpies -1183.812553 Eh
Sum of electronic and thermal Free Energies -1183.885772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5176 -5.5192 -2.5684 7.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2913 -112.6453 -120.7814 -1.9293 -12.6619 7.7553

Report data Creative Commons License
This HTML file Creative Commons License