GENERAL INFO

Title: 000266851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165585
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: -1259.88645773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -6.7469 1.6799 6.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1377 -145.4736 -122.9154 16.0553 -5.9259 7.2451

JOB |

Energies

Energy Value Units
SCF Done: -1259.88653343 Eh
Zero-point correction 0.295954 Eh
Thermal correction to Energy 0.314816 Eh
Thermal correction to Enthalpy 0.315760 Eh
Thermal correction to Gibbs Free Energy 0.247178 Eh
Sum of electronic and zero-point Energies -1259.590580 Eh
Sum of electronic and thermal Energies -1259.571718 Eh
Sum of electronic and thermal Enthalpies -1259.570773 Eh
Sum of electronic and thermal Free Energies -1259.639356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5265 6.9324 0.0143 6.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9667 -143.5017 -121.0542 17.1096 1.9340 -1.5561

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