GENERAL INFO

Title: 000268255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2S
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: -1182.57398685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4607 -4.7415 -1.7871 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1283 -117.5087 -121.2193 -17.6117 1.3212 -2.6983

JOB |

Energies

Energy Value Units
SCF Done: -1182.57386719 Eh
Zero-point correction 0.262400 Eh
Thermal correction to Energy 0.279924 Eh
Thermal correction to Enthalpy 0.280868 Eh
Thermal correction to Gibbs Free Energy 0.217246 Eh
Sum of electronic and zero-point Energies -1182.311467 Eh
Sum of electronic and thermal Energies -1182.293943 Eh
Sum of electronic and thermal Enthalpies -1182.292999 Eh
Sum of electronic and thermal Free Energies -1182.356621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0950 4.1015 1.6708 6.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8360 -111.5091 -121.3387 15.1662 -1.2412 -2.4987

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