GENERAL INFO

Title: 000027354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1187.48637029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 -6.3197 -1.9042 6.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8383 -139.5566 -117.5331 -4.2960 -6.8505 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1187.48636168 Eh
Zero-point correction 0.351704 Eh
Thermal correction to Energy 0.373526 Eh
Thermal correction to Enthalpy 0.374470 Eh
Thermal correction to Gibbs Free Energy 0.296137 Eh
Sum of electronic and zero-point Energies -1187.134658 Eh
Sum of electronic and thermal Energies -1187.112835 Eh
Sum of electronic and thermal Enthalpies -1187.111891 Eh
Sum of electronic and thermal Free Energies -1187.190225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8576 -6.5363 -0.6142 6.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1466 -138.6521 -118.2550 -4.5672 -6.2431 4.6553

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