GENERAL INFO

Title: 000271661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2S
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: -1028.17403852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1527 -1.3982 -0.8580 2.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4749 -92.1435 -103.6992 4.2293 9.0360 -7.4295

JOB |

Energies

Energy Value Units
SCF Done: -1028.17400064 Eh
Zero-point correction 0.197484 Eh
Thermal correction to Energy 0.211354 Eh
Thermal correction to Enthalpy 0.212298 Eh
Thermal correction to Gibbs Free Energy 0.155508 Eh
Sum of electronic and zero-point Energies -1027.976517 Eh
Sum of electronic and thermal Energies -1027.962647 Eh
Sum of electronic and thermal Enthalpies -1027.961703 Eh
Sum of electronic and thermal Free Energies -1028.018493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1433 1.3470 0.9581 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5860 -105.9769 -88.7589 10.0337 -0.4109 0.3375

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