GENERAL INFO

Title: 000055522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -1852.33517706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7980 2.4020 1.2552 3.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8885 -150.7051 -177.4670 -2.7994 7.9631 -6.2351

JOB |

Energies

Energy Value Units
SCF Done: -1852.33507771 Eh
Zero-point correction 0.420751 Eh
Thermal correction to Energy 0.450190 Eh
Thermal correction to Enthalpy 0.451134 Eh
Thermal correction to Gibbs Free Energy 0.353832 Eh
Sum of electronic and zero-point Energies -1851.914327 Eh
Sum of electronic and thermal Energies -1851.884888 Eh
Sum of electronic and thermal Enthalpies -1851.883944 Eh
Sum of electronic and thermal Free Energies -1851.981246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9491 -2.5189 0.6613 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7975 -153.3848 -172.8264 -1.3634 -8.4037 10.1697

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