GENERAL INFO

Title: 000108513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 4 S 2
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: -1250.17386811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.2285 -0.0057 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2056 -86.0396 -89.2144 0.0335 -12.7224 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1250.17386725 Eh
Zero-point correction 0.184060 Eh
Thermal correction to Energy 0.199582 Eh
Thermal correction to Enthalpy 0.200526 Eh
Thermal correction to Gibbs Free Energy 0.137609 Eh
Sum of electronic and zero-point Energies -1249.989807 Eh
Sum of electronic and thermal Energies -1249.974285 Eh
Sum of electronic and thermal Enthalpies -1249.973341 Eh
Sum of electronic and thermal Free Energies -1250.036258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -2.2286 -0.0020 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1821 -86.9204 -88.2380 -0.0054 -14.7827 0.0015

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