GENERAL INFO

Title: 000055525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 4 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: -1375.87804441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 2.9067 -0.4134 2.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8613 -136.6709 -137.4178 -4.8674 -2.8229 -6.3891

JOB |

Energies

Energy Value Units
SCF Done: -1375.87803211 Eh
Zero-point correction 0.363775 Eh
Thermal correction to Energy 0.388059 Eh
Thermal correction to Enthalpy 0.389003 Eh
Thermal correction to Gibbs Free Energy 0.307261 Eh
Sum of electronic and zero-point Energies -1375.514257 Eh
Sum of electronic and thermal Energies -1375.489973 Eh
Sum of electronic and thermal Enthalpies -1375.489029 Eh
Sum of electronic and thermal Free Energies -1375.570771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 -2.3722 1.7303 2.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9502 -130.6427 -143.6193 -1.9729 4.2909 -0.2853

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