GENERAL INFO

Title: 000037285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23263
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: -1148.26484320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5326 3.2749 1.9058 3.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3844 -114.0231 -115.2755 -7.1364 -1.2551 -6.7038

JOB |

Energies

Energy Value Units
SCF Done: -1148.26480825 Eh
Zero-point correction 0.321847 Eh
Thermal correction to Energy 0.342008 Eh
Thermal correction to Enthalpy 0.342952 Eh
Thermal correction to Gibbs Free Energy 0.268718 Eh
Sum of electronic and zero-point Energies -1147.942961 Eh
Sum of electronic and thermal Energies -1147.922800 Eh
Sum of electronic and thermal Enthalpies -1147.921856 Eh
Sum of electronic and thermal Free Energies -1147.996091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0611 2.9929 -2.1345 3.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2570 -106.1964 -116.4882 3.2687 -4.7832 4.7839

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