GENERAL INFO

Title: 000213673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2S2
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: -1219.32145608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2263 -1.4655 0.0081 4.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0158 -88.7215 -90.6748 -6.6409 -1.3253 -1.0160

JOB |

Energies

Energy Value Units
SCF Done: -1219.32146151 Eh
Zero-point correction 0.232963 Eh
Thermal correction to Energy 0.246887 Eh
Thermal correction to Enthalpy 0.247831 Eh
Thermal correction to Gibbs Free Energy 0.191542 Eh
Sum of electronic and zero-point Energies -1219.088498 Eh
Sum of electronic and thermal Energies -1219.074575 Eh
Sum of electronic and thermal Enthalpies -1219.073631 Eh
Sum of electronic and thermal Free Energies -1219.129919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2234 -1.4735 0.0300 4.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1403 -88.6734 -90.7568 5.9603 -1.6836 0.6527

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