GENERAL INFO

Title: 000153555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 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: -1376.29694935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 3.4733 0.0062 3.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5063 -120.5305 -117.1403 -0.0083 6.1967 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1376.29694862 Eh
Zero-point correction 0.347857 Eh
Thermal correction to Energy 0.367159 Eh
Thermal correction to Enthalpy 0.368104 Eh
Thermal correction to Gibbs Free Energy 0.295161 Eh
Sum of electronic and zero-point Energies -1375.949092 Eh
Sum of electronic and thermal Energies -1375.929789 Eh
Sum of electronic and thermal Enthalpies -1375.928845 Eh
Sum of electronic and thermal Free Energies -1376.001787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 3.4733 -0.0006 3.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3991 -118.8475 -117.2480 -0.0035 6.0141 0.0047

Report data Creative Commons License
This HTML file Creative Commons License