GENERAL INFO

Title: 000035565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 S 3
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: -1709.45833907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6713 2.8078 0.0167 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3809 -118.3081 -113.3193 2.1401 -0.1634 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -1709.45832108 Eh
Zero-point correction 0.231122 Eh
Thermal correction to Energy 0.249880 Eh
Thermal correction to Enthalpy 0.250824 Eh
Thermal correction to Gibbs Free Energy 0.181006 Eh
Sum of electronic and zero-point Energies -1709.227199 Eh
Sum of electronic and thermal Energies -1709.208442 Eh
Sum of electronic and thermal Enthalpies -1709.207497 Eh
Sum of electronic and thermal Free Energies -1709.277315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5937 2.8798 0.0084 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2366 -118.1408 -113.3244 -1.1252 -0.0235 -0.0259

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