GENERAL INFO

Title: 000072176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 O 2 S 1
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: -1384.95360716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0369 -2.5760 -1.4722 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6339 -162.4169 -149.1339 -6.8816 -1.9494 -9.2552

JOB |

Energies

Energy Value Units
SCF Done: -1384.95346273 Eh
Zero-point correction 0.513151 Eh
Thermal correction to Energy 0.541815 Eh
Thermal correction to Enthalpy 0.542759 Eh
Thermal correction to Gibbs Free Energy 0.448309 Eh
Sum of electronic and zero-point Energies -1384.440312 Eh
Sum of electronic and thermal Energies -1384.411648 Eh
Sum of electronic and thermal Enthalpies -1384.410704 Eh
Sum of electronic and thermal Free Energies -1384.505154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6647 1.4596 1.9289 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1025 -167.3041 -152.3541 -7.3904 -11.2924 -2.2151

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