GENERAL INFO

Title: 000207031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -1259.75984196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8613 2.2381 0.0037 4.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5225 -90.4653 -99.9400 3.8092 5.2341 -1.1297

JOB |

Energies

Energy Value Units
SCF Done: -1259.75987003 Eh
Zero-point correction 0.280861 Eh
Thermal correction to Energy 0.298225 Eh
Thermal correction to Enthalpy 0.299170 Eh
Thermal correction to Gibbs Free Energy 0.233802 Eh
Sum of electronic and zero-point Energies -1259.479009 Eh
Sum of electronic and thermal Energies -1259.461645 Eh
Sum of electronic and thermal Enthalpies -1259.460701 Eh
Sum of electronic and thermal Free Energies -1259.526068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0064 1.9512 -0.2549 4.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7458 -89.4219 -99.4501 1.2627 4.2715 -0.6850

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