GENERAL INFO

Title: 000219438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2OS2
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: -1294.51940221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0297 -0.0707 1.0950 7.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9268 -91.4587 -93.9736 11.7003 -0.8813 3.7256

JOB |

Energies

Energy Value Units
SCF Done: -1294.51939714 Eh
Zero-point correction 0.238473 Eh
Thermal correction to Energy 0.254686 Eh
Thermal correction to Enthalpy 0.255631 Eh
Thermal correction to Gibbs Free Energy 0.193391 Eh
Sum of electronic and zero-point Energies -1294.280924 Eh
Sum of electronic and thermal Energies -1294.264711 Eh
Sum of electronic and thermal Enthalpies -1294.263766 Eh
Sum of electronic and thermal Free Energies -1294.326006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1101 0.1958 -0.1402 7.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6004 -90.8926 -95.1101 -10.2599 4.3958 0.8765

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