GENERAL INFO

Title: 000185220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1 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: -1112.40621162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4271 2.3143 -0.1460 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2043 -109.2209 -119.5849 -0.0427 -2.9874 -1.9404

JOB |

Energies

Energy Value Units
SCF Done: -1112.40615800 Eh
Zero-point correction 0.348480 Eh
Thermal correction to Energy 0.368443 Eh
Thermal correction to Enthalpy 0.369387 Eh
Thermal correction to Gibbs Free Energy 0.294909 Eh
Sum of electronic and zero-point Energies -1112.057678 Eh
Sum of electronic and thermal Energies -1112.037715 Eh
Sum of electronic and thermal Enthalpies -1112.036771 Eh
Sum of electronic and thermal Free Energies -1112.111249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3893 2.3250 0.0524 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4827 -109.0902 -120.1310 -0.8657 -2.8614 -0.6797

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