GENERAL INFO

Title: 000191731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 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: -1299.51426141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4749 -0.8436 -4.2730 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0043 -89.0169 -100.1270 0.0628 2.3979 -4.8622

JOB |

Energies

Energy Value Units
SCF Done: -1299.51423267 Eh
Zero-point correction 0.253255 Eh
Thermal correction to Energy 0.270423 Eh
Thermal correction to Enthalpy 0.271367 Eh
Thermal correction to Gibbs Free Energy 0.204005 Eh
Sum of electronic and zero-point Energies -1299.260978 Eh
Sum of electronic and thermal Energies -1299.243810 Eh
Sum of electronic and thermal Enthalpies -1299.242866 Eh
Sum of electronic and thermal Free Energies -1299.310227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4475 0.4467 4.3356 4.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3171 -87.2791 -100.7532 1.3615 0.6290 1.0597

Report data Creative Commons License
This HTML file Creative Commons License