GENERAL INFO

Title: 000187636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3 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: -1414.66850591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1257 3.8673 -0.8690 4.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2027 -156.5253 -132.6001 15.4233 -5.8935 14.0844

JOB |

Energies

Energy Value Units
SCF Done: -1414.66855464 Eh
Zero-point correction 0.376751 Eh
Thermal correction to Energy 0.401254 Eh
Thermal correction to Enthalpy 0.402198 Eh
Thermal correction to Gibbs Free Energy 0.318883 Eh
Sum of electronic and zero-point Energies -1414.291803 Eh
Sum of electronic and thermal Energies -1414.267301 Eh
Sum of electronic and thermal Enthalpies -1414.266356 Eh
Sum of electronic and thermal Free Energies -1414.349672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6451 -0.6132 3.7271 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8910 -133.4678 -165.8243 -7.1457 -11.2448 -8.1721

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