GENERAL INFO

Title: 000289130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO3S
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: -1331.55372675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7956 -0.3075 0.5139 4.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3256 -124.2022 -133.7398 -2.3414 3.0406 -5.1387

JOB |

Energies

Energy Value Units
SCF Done: -1331.55372286 Eh
Zero-point correction 0.235645 Eh
Thermal correction to Energy 0.253847 Eh
Thermal correction to Enthalpy 0.254791 Eh
Thermal correction to Gibbs Free Energy 0.185709 Eh
Sum of electronic and zero-point Energies -1331.318078 Eh
Sum of electronic and thermal Energies -1331.299876 Eh
Sum of electronic and thermal Enthalpies -1331.298931 Eh
Sum of electronic and thermal Free Energies -1331.368014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8071 -0.4154 -0.2714 4.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8588 -122.1160 -135.7285 2.9394 1.6190 -1.9494

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