GENERAL INFO

Title: 000239734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3S
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: -1261.32807986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8330 -2.6741 -1.1220 4.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1357 -121.6361 -140.9728 21.2267 -0.1441 -1.4336

JOB |

Energies

Energy Value Units
SCF Done: -1261.32808291 Eh
Zero-point correction 0.332761 Eh
Thermal correction to Energy 0.354465 Eh
Thermal correction to Enthalpy 0.355409 Eh
Thermal correction to Gibbs Free Energy 0.279138 Eh
Sum of electronic and zero-point Energies -1260.995322 Eh
Sum of electronic and thermal Energies -1260.973618 Eh
Sum of electronic and thermal Enthalpies -1260.972674 Eh
Sum of electronic and thermal Free Energies -1261.048945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8929 -1.7595 -2.2295 4.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0174 -125.2619 -137.5774 18.8009 10.1561 7.2331

Report data Creative Commons License
This HTML file Creative Commons License