GENERAL INFO

Title: 000083923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 Cl 1 N 6 O 3 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: -2075.85901013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4325 -2.2134 1.2507 9.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8737 -186.6470 -162.3084 16.0754 7.6425 11.1119

JOB |

Energies

Energy Value Units
SCF Done: -2075.85885141 Eh
Zero-point correction 0.467942 Eh
Thermal correction to Energy 0.497599 Eh
Thermal correction to Enthalpy 0.498543 Eh
Thermal correction to Gibbs Free Energy 0.404971 Eh
Sum of electronic and zero-point Energies -2075.390909 Eh
Sum of electronic and thermal Energies -2075.361252 Eh
Sum of electronic and thermal Enthalpies -2075.360308 Eh
Sum of electronic and thermal Free Energies -2075.453881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5793 1.1630 -1.5237 9.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1207 -188.1497 -155.3824 -6.8222 -5.8824 1.6567

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