GENERAL INFO

Title: 000102581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 2 S 1
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: -1262.37346419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9636 0.7789 0.3352 1.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3199 -131.8706 -128.7450 2.3541 -18.8970 3.3351

JOB |

Energies

Energy Value Units
SCF Done: -1262.37348455 Eh
Zero-point correction 0.344607 Eh
Thermal correction to Energy 0.364342 Eh
Thermal correction to Enthalpy 0.365286 Eh
Thermal correction to Gibbs Free Energy 0.296402 Eh
Sum of electronic and zero-point Energies -1262.028878 Eh
Sum of electronic and thermal Energies -1262.009142 Eh
Sum of electronic and thermal Enthalpies -1262.008198 Eh
Sum of electronic and thermal Free Energies -1262.077083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6883 1.0101 -0.3930 1.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8078 -130.4964 -127.4067 -1.6110 -18.2933 3.0208

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