GENERAL INFO

Title: 000215984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N4S2
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: -1408.33872205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.0920 -0.0321 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6998 -115.3228 -116.0094 0.0446 -6.2993 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1408.33870680 Eh
Zero-point correction 0.324332 Eh
Thermal correction to Energy 0.342528 Eh
Thermal correction to Enthalpy 0.343472 Eh
Thermal correction to Gibbs Free Energy 0.276775 Eh
Sum of electronic and zero-point Energies -1408.014375 Eh
Sum of electronic and thermal Energies -1407.996178 Eh
Sum of electronic and thermal Enthalpies -1407.995234 Eh
Sum of electronic and thermal Free Energies -1408.061932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 3.0922 -0.0042 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6285 -114.4697 -116.0805 -0.0051 6.2403 0.0174

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