GENERAL INFO

Title: 000210283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 4 S 2
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: -1661.89402814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2149 -1.5004 0.1610 4.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1727 -132.7680 -140.4949 0.1395 12.3841 -4.7837

JOB |

Energies

Energy Value Units
SCF Done: -1661.89387244 Eh
Zero-point correction 0.392026 Eh
Thermal correction to Energy 0.417098 Eh
Thermal correction to Enthalpy 0.418042 Eh
Thermal correction to Gibbs Free Energy 0.333125 Eh
Sum of electronic and zero-point Energies -1661.501847 Eh
Sum of electronic and thermal Energies -1661.476775 Eh
Sum of electronic and thermal Enthalpies -1661.475831 Eh
Sum of electronic and thermal Free Energies -1661.560748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2182 1.4449 -0.3979 4.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3930 -130.7518 -142.7666 -5.2573 -11.4870 0.9439

Report data Creative Commons License
This HTML file Creative Commons License