GENERAL INFO

Title: 000118455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -1529.74571251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0546 -0.0330 0.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6475 -137.6524 -143.8899 -4.3196 2.3978 -2.6108

JOB |

Energies

Energy Value Units
SCF Done: -1529.74568908 Eh
Zero-point correction 0.386830 Eh
Thermal correction to Energy 0.409741 Eh
Thermal correction to Enthalpy 0.410685 Eh
Thermal correction to Gibbs Free Energy 0.334981 Eh
Sum of electronic and zero-point Energies -1529.358860 Eh
Sum of electronic and thermal Energies -1529.335948 Eh
Sum of electronic and thermal Enthalpies -1529.335004 Eh
Sum of electronic and thermal Free Energies -1529.410708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0531 -0.0351 0.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6221 -137.8314 -143.7338 -4.3910 2.1146 -2.8109

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