GENERAL INFO

Title: 000049090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29953
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: -1187.51905010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 -1.8483 -3.1876 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8557 -118.2726 -124.8156 1.4745 6.7995 -2.6143

JOB |

Energies

Energy Value Units
SCF Done: -1187.51905479 Eh
Zero-point correction 0.351602 Eh
Thermal correction to Energy 0.373686 Eh
Thermal correction to Enthalpy 0.374631 Eh
Thermal correction to Gibbs Free Energy 0.295649 Eh
Sum of electronic and zero-point Energies -1187.167452 Eh
Sum of electronic and thermal Energies -1187.145368 Eh
Sum of electronic and thermal Enthalpies -1187.144424 Eh
Sum of electronic and thermal Free Energies -1187.223406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3397 1.7007 3.2583 3.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1205 -117.3772 -124.6075 -1.3950 -6.7986 -1.4416

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