GENERAL INFO

Title: 000078299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1849.67612227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 4.5649 -1.2706 4.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3888 -149.1958 -182.4162 -8.7770 -31.8265 -8.9425

JOB |

Energies

Energy Value Units
SCF Done: -1849.67597408 Eh
Zero-point correction 0.372496 Eh
Thermal correction to Energy 0.400533 Eh
Thermal correction to Enthalpy 0.401477 Eh
Thermal correction to Gibbs Free Energy 0.305780 Eh
Sum of electronic and zero-point Energies -1849.303478 Eh
Sum of electronic and thermal Energies -1849.275441 Eh
Sum of electronic and thermal Enthalpies -1849.274497 Eh
Sum of electronic and thermal Free Energies -1849.370194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 -4.7028 0.1440 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9879 -146.1292 -184.7491 1.0230 32.9101 -1.4540

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