GENERAL INFO

Title: 000188892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117451
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: -1112.40713161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3285 -1.6976 0.1391 2.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5186 -106.3691 -119.1942 -1.3772 1.9993 -4.5537

JOB |

Energies

Energy Value Units
SCF Done: -1112.40712392 Eh
Zero-point correction 0.349072 Eh
Thermal correction to Energy 0.369699 Eh
Thermal correction to Enthalpy 0.370643 Eh
Thermal correction to Gibbs Free Energy 0.295078 Eh
Sum of electronic and zero-point Energies -1112.058052 Eh
Sum of electronic and thermal Energies -1112.037425 Eh
Sum of electronic and thermal Enthalpies -1112.036481 Eh
Sum of electronic and thermal Free Energies -1112.112046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2969 -1.7261 0.0726 2.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9249 -105.4316 -119.5916 -1.1967 1.8068 -4.1742

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