GENERAL INFO

Title: 000005476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 1 O 1 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1585.58912872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5806 -5.1937 -2.0252 6.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6702 -89.0796 -131.1649 -9.6373 -3.3672 -3.2461

JOB |

Energies

Energy Value Units
SCF Done: -1585.58913912 Eh
Zero-point correction 0.352967 Eh
Thermal correction to Energy 0.374280 Eh
Thermal correction to Enthalpy 0.375225 Eh
Thermal correction to Gibbs Free Energy 0.302139 Eh
Sum of electronic and zero-point Energies -1585.236172 Eh
Sum of electronic and thermal Energies -1585.214859 Eh
Sum of electronic and thermal Enthalpies -1585.213915 Eh
Sum of electronic and thermal Free Energies -1585.287000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7823 -4.8392 2.9876 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8026 -87.9015 -131.0054 7.2587 -3.4279 -4.7702

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