GENERAL INFO

Title: 000146835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3 S 3
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: -2149.33537851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9220 3.5976 -0.2205 11.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8941 -162.6102 -158.1142 14.7758 -6.9649 -10.8022

JOB |

Energies

Energy Value Units
SCF Done: -2149.33538921 Eh
Zero-point correction 0.333729 Eh
Thermal correction to Energy 0.359713 Eh
Thermal correction to Enthalpy 0.360657 Eh
Thermal correction to Gibbs Free Energy 0.271254 Eh
Sum of electronic and zero-point Energies -2149.001660 Eh
Sum of electronic and thermal Energies -2148.975676 Eh
Sum of electronic and thermal Enthalpies -2148.974732 Eh
Sum of electronic and thermal Free Energies -2149.064135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7535 2.9054 -2.8614 11.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2855 -150.1595 -171.5694 -14.7367 6.5783 4.9008

Report data Creative Commons License
This HTML file Creative Commons License