GENERAL INFO

Title: 000049243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3 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: -1240.71815138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 -2.7366 -1.0762 2.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0211 -126.1335 -131.5610 2.6010 2.4156 2.3914

JOB |

Energies

Energy Value Units
SCF Done: -1240.71808184 Eh
Zero-point correction 0.340147 Eh
Thermal correction to Energy 0.362220 Eh
Thermal correction to Enthalpy 0.363164 Eh
Thermal correction to Gibbs Free Energy 0.284389 Eh
Sum of electronic and zero-point Energies -1240.377935 Eh
Sum of electronic and thermal Energies -1240.355862 Eh
Sum of electronic and thermal Enthalpies -1240.354918 Eh
Sum of electronic and thermal Free Energies -1240.433693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2275 -2.8248 0.8029 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7479 -125.9916 -131.9563 -3.4710 2.3488 -1.8106

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