GENERAL INFO

Title: 000059173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1148.27730617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2996 -1.0194 -1.9170 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1766 -107.4397 -128.7834 7.5444 -5.2174 -3.4030

JOB |

Energies

Energy Value Units
SCF Done: -1148.27725969 Eh
Zero-point correction 0.324129 Eh
Thermal correction to Energy 0.343670 Eh
Thermal correction to Enthalpy 0.344614 Eh
Thermal correction to Gibbs Free Energy 0.271491 Eh
Sum of electronic and zero-point Energies -1147.953130 Eh
Sum of electronic and thermal Energies -1147.933590 Eh
Sum of electronic and thermal Enthalpies -1147.932646 Eh
Sum of electronic and thermal Free Energies -1148.005769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 0.7773 2.0282 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1569 -106.8759 -128.9857 -7.8725 4.7894 -0.7667

Report data Creative Commons License
This HTML file Creative Commons License