GENERAL INFO

Title: 000292040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2S
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: -1260.07073819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9616 -0.7849 -0.5065 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0822 -117.3779 -125.2423 -3.2918 -11.7111 4.9209

JOB |

Energies

Energy Value Units
SCF Done: -1260.07068688 Eh
Zero-point correction 0.298325 Eh
Thermal correction to Energy 0.318526 Eh
Thermal correction to Enthalpy 0.319470 Eh
Thermal correction to Gibbs Free Energy 0.247201 Eh
Sum of electronic and zero-point Energies -1259.772362 Eh
Sum of electronic and thermal Energies -1259.752161 Eh
Sum of electronic and thermal Enthalpies -1259.751217 Eh
Sum of electronic and thermal Free Energies -1259.823486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9145 0.8306 -0.6789 3.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9035 -116.4183 -124.4678 -4.2851 9.3222 -4.4790

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