GENERAL INFO

Title: 000213677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2S2
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: -1297.82303806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2505 1.6870 -0.2694 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1404 -101.7159 -104.2932 -6.1038 4.1671 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -1297.82303381 Eh
Zero-point correction 0.288712 Eh
Thermal correction to Energy 0.305316 Eh
Thermal correction to Enthalpy 0.306260 Eh
Thermal correction to Gibbs Free Energy 0.243689 Eh
Sum of electronic and zero-point Energies -1297.534322 Eh
Sum of electronic and thermal Energies -1297.517718 Eh
Sum of electronic and thermal Enthalpies -1297.516774 Eh
Sum of electronic and thermal Free Energies -1297.579345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2370 1.7287 0.2087 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2477 -101.8507 -104.1798 5.4296 4.0289 -0.3149

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