GENERAL INFO

Title: 000260976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2S
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: -1261.09098894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 5.0432 1.9117 5.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8387 -140.7024 -127.0601 -10.7490 -9.2011 -1.9648

JOB |

Energies

Energy Value Units
SCF Done: -1261.09099571 Eh
Zero-point correction 0.319564 Eh
Thermal correction to Energy 0.339438 Eh
Thermal correction to Enthalpy 0.340382 Eh
Thermal correction to Gibbs Free Energy 0.268998 Eh
Sum of electronic and zero-point Energies -1260.771431 Eh
Sum of electronic and thermal Energies -1260.751558 Eh
Sum of electronic and thermal Enthalpies -1260.750614 Eh
Sum of electronic and thermal Free Energies -1260.821998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2373 -3.9170 -3.3601 5.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2751 -133.1267 -137.2108 -10.2725 -1.4354 -8.1745

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