GENERAL INFO

Title: 000279507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S
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: -1068.59394585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6469 -1.5161 -1.0881 5.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7760 -99.3652 -105.2150 10.8315 2.2982 1.7461

JOB |

Energies

Energy Value Units
SCF Done: -1068.59396057 Eh
Zero-point correction 0.244727 Eh
Thermal correction to Energy 0.262481 Eh
Thermal correction to Enthalpy 0.263425 Eh
Thermal correction to Gibbs Free Energy 0.196703 Eh
Sum of electronic and zero-point Energies -1068.349234 Eh
Sum of electronic and thermal Energies -1068.331480 Eh
Sum of electronic and thermal Enthalpies -1068.330535 Eh
Sum of electronic and thermal Free Energies -1068.397257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6758 1.2881 1.2241 5.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3973 -100.5044 -104.5547 -10.7246 -6.3535 2.6416

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