GENERAL INFO

Title: 000229614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2S
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: -1302.74509486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 4.6905 1.2388 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6383 -162.7405 -136.5253 -3.2097 -4.9354 -4.1089

JOB |

Energies

Energy Value Units
SCF Done: -1302.74511567 Eh
Zero-point correction 0.390350 Eh
Thermal correction to Energy 0.413550 Eh
Thermal correction to Enthalpy 0.414494 Eh
Thermal correction to Gibbs Free Energy 0.334544 Eh
Sum of electronic and zero-point Energies -1302.354766 Eh
Sum of electronic and thermal Energies -1302.331566 Eh
Sum of electronic and thermal Enthalpies -1302.330622 Eh
Sum of electronic and thermal Free Energies -1302.410572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1325 -4.1222 -2.6335 5.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7192 -156.8865 -142.2215 1.9147 5.6759 -10.8818

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