GENERAL INFO

Title: 000024652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1706.37104360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2963 -1.8050 -3.8247 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4663 -156.8071 -167.3860 1.1302 -2.4193 -10.5144

JOB |

Energies

Energy Value Units
SCF Done: -1706.37095690 Eh
Zero-point correction 0.472237 Eh
Thermal correction to Energy 0.500361 Eh
Thermal correction to Enthalpy 0.501305 Eh
Thermal correction to Gibbs Free Energy 0.406550 Eh
Sum of electronic and zero-point Energies -1705.898720 Eh
Sum of electronic and thermal Energies -1705.870596 Eh
Sum of electronic and thermal Enthalpies -1705.869652 Eh
Sum of electronic and thermal Free Energies -1705.964407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4222 1.9789 3.6914 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1758 -157.3421 -165.5269 -1.3685 2.1895 -10.2040

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