GENERAL INFO

Title: 000210705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4S2
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: -1171.63336215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2656 -2.7093 -0.1414 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0572 -73.6819 -73.8165 2.7841 -0.3845 -0.4409

JOB |

Energies

Energy Value Units
SCF Done: -1171.63334291 Eh
Zero-point correction 0.129252 Eh
Thermal correction to Energy 0.141543 Eh
Thermal correction to Enthalpy 0.142487 Eh
Thermal correction to Gibbs Free Energy 0.089833 Eh
Sum of electronic and zero-point Energies -1171.504091 Eh
Sum of electronic and thermal Energies -1171.491800 Eh
Sum of electronic and thermal Enthalpies -1171.490856 Eh
Sum of electronic and thermal Free Energies -1171.543510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2291 2.7296 -0.0096 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1832 -74.4069 -73.7777 -2.7089 -0.0976 -0.0233

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