GENERAL INFO

Title: 000258072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S
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: -1183.79364386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -1.9675 3.4994 4.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9326 -113.4166 -131.8090 -5.8685 6.5834 7.8235

JOB |

Energies

Energy Value Units
SCF Done: -1183.79365497 Eh
Zero-point correction 0.281667 Eh
Thermal correction to Energy 0.301728 Eh
Thermal correction to Enthalpy 0.302672 Eh
Thermal correction to Gibbs Free Energy 0.230322 Eh
Sum of electronic and zero-point Energies -1183.511988 Eh
Sum of electronic and thermal Energies -1183.491927 Eh
Sum of electronic and thermal Enthalpies -1183.490983 Eh
Sum of electronic and thermal Free Energies -1183.563333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -1.9753 -3.4951 4.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9624 -113.2825 -131.3267 5.6177 6.9716 -7.5226

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