GENERAL INFO

Title: 000279681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4S
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: -1450.61641802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4424 -3.2959 3.3180 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9182 -135.5866 -147.7719 -8.2924 0.3750 8.3263

JOB |

Energies

Energy Value Units
SCF Done: -1450.61631351 Eh
Zero-point correction 0.355986 Eh
Thermal correction to Energy 0.378746 Eh
Thermal correction to Enthalpy 0.379690 Eh
Thermal correction to Gibbs Free Energy 0.302618 Eh
Sum of electronic and zero-point Energies -1450.260327 Eh
Sum of electronic and thermal Energies -1450.237568 Eh
Sum of electronic and thermal Enthalpies -1450.236623 Eh
Sum of electronic and thermal Free Energies -1450.313696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3244 -0.4365 -4.8630 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5934 -153.3303 -151.7159 -7.2016 5.2941 -6.6597

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