GENERAL INFO

Title: 000144733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1224.10828348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0006 2.2090 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6421 -102.2642 -91.7756 11.3437 -0.0064 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1224.10834905 Eh
Zero-point correction 0.240728 Eh
Thermal correction to Energy 0.254576 Eh
Thermal correction to Enthalpy 0.255520 Eh
Thermal correction to Gibbs Free Energy 0.201437 Eh
Sum of electronic and zero-point Energies -1223.867621 Eh
Sum of electronic and thermal Energies -1223.853773 Eh
Sum of electronic and thermal Enthalpies -1223.852829 Eh
Sum of electronic and thermal Free Energies -1223.906912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0047 2.2081 2.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3609 -93.5442 -91.2755 10.0825 0.0226 -0.0059

Report data Creative Commons License
This HTML file Creative Commons License