GENERAL INFO

Title: 000279287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2S
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: -1301.50895688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5274 4.4488 0.7417 4.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2817 -151.5510 -134.7504 4.8673 0.4100 -3.0714

JOB |

Energies

Energy Value Units
SCF Done: -1301.50893467 Eh
Zero-point correction 0.370125 Eh
Thermal correction to Energy 0.390486 Eh
Thermal correction to Enthalpy 0.391430 Eh
Thermal correction to Gibbs Free Energy 0.320869 Eh
Sum of electronic and zero-point Energies -1301.138809 Eh
Sum of electronic and thermal Energies -1301.118449 Eh
Sum of electronic and thermal Enthalpies -1301.117505 Eh
Sum of electronic and thermal Free Energies -1301.188066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 4.4851 -0.4381 4.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6428 -146.4711 -134.3121 12.7750 -1.9401 1.2138

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