GENERAL INFO

Title: 000257723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2S
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: -1222.00318947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4445 1.5390 -2.0948 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9144 -118.3284 -118.2452 0.2739 8.2881 -1.6218

JOB |

Energies

Energy Value Units
SCF Done: -1222.00316421 Eh
Zero-point correction 0.292471 Eh
Thermal correction to Energy 0.311907 Eh
Thermal correction to Enthalpy 0.312852 Eh
Thermal correction to Gibbs Free Energy 0.241473 Eh
Sum of electronic and zero-point Energies -1221.710694 Eh
Sum of electronic and thermal Energies -1221.691257 Eh
Sum of electronic and thermal Enthalpies -1221.690313 Eh
Sum of electronic and thermal Free Energies -1221.761691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 1.5320 -2.0837 2.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3012 -117.5205 -119.8667 0.7616 8.0776 -2.6053

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