GENERAL INFO

Title: 000215585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2S
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: -1187.51286685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2429 3.4495 1.2951 3.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7161 -121.1522 -121.5828 -0.0589 -10.1430 -4.8991

JOB |

Energies

Energy Value Units
SCF Done: -1187.51285692 Eh
Zero-point correction 0.350588 Eh
Thermal correction to Energy 0.371102 Eh
Thermal correction to Enthalpy 0.372046 Eh
Thermal correction to Gibbs Free Energy 0.297569 Eh
Sum of electronic and zero-point Energies -1187.162269 Eh
Sum of electronic and thermal Energies -1187.141755 Eh
Sum of electronic and thermal Enthalpies -1187.140811 Eh
Sum of electronic and thermal Free Energies -1187.215288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 3.4258 1.1186 3.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0978 -121.1614 -122.7697 0.5012 -9.0003 -6.0870

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