GENERAL INFO

Title: 000210356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1658.30762570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3666 0.7997 -0.9080 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3796 -134.6438 -132.5895 -2.2638 0.3299 -2.0570

JOB |

Energies

Energy Value Units
SCF Done: -1658.30766295 Eh
Zero-point correction 0.323680 Eh
Thermal correction to Energy 0.348322 Eh
Thermal correction to Enthalpy 0.349266 Eh
Thermal correction to Gibbs Free Energy 0.262600 Eh
Sum of electronic and zero-point Energies -1657.983983 Eh
Sum of electronic and thermal Energies -1657.959341 Eh
Sum of electronic and thermal Enthalpies -1657.958397 Eh
Sum of electronic and thermal Free Energies -1658.045063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3468 -0.9738 0.8765 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9163 -134.1084 -133.1991 2.3650 -0.3360 -2.2438

Report data Creative Commons License
This HTML file Creative Commons License