GENERAL INFO

Title: 000193295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -1143.20926264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.9284 -0.0031 0.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2148 -87.0069 -77.1460 -0.0291 9.6118 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -1143.20926239 Eh
Zero-point correction 0.221880 Eh
Thermal correction to Energy 0.236990 Eh
Thermal correction to Enthalpy 0.237935 Eh
Thermal correction to Gibbs Free Energy 0.176727 Eh
Sum of electronic and zero-point Energies -1142.987382 Eh
Sum of electronic and thermal Energies -1142.972272 Eh
Sum of electronic and thermal Enthalpies -1142.971328 Eh
Sum of electronic and thermal Free Energies -1143.032535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.9284 -0.0001 0.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8360 -86.5748 -77.5248 0.0038 -9.5265 -0.0026

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