GENERAL INFO

Title: 000244962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2OS2
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: -1333.74323299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 -0.9041 -0.1311 0.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2582 -105.3630 -103.3141 17.1820 7.8577 -2.8872

JOB |

Energies

Energy Value Units
SCF Done: -1333.74318982 Eh
Zero-point correction 0.264064 Eh
Thermal correction to Energy 0.282549 Eh
Thermal correction to Enthalpy 0.283493 Eh
Thermal correction to Gibbs Free Energy 0.214862 Eh
Sum of electronic and zero-point Energies -1333.479126 Eh
Sum of electronic and thermal Energies -1333.460641 Eh
Sum of electronic and thermal Enthalpies -1333.459697 Eh
Sum of electronic and thermal Free Energies -1333.528328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3638 -0.9224 0.0927 0.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8930 -108.1076 -102.2260 17.2584 2.6193 -1.9499

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