GENERAL INFO

Title: 000035557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 N 6 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: -1750.22680922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4776 -2.9445 0.2337 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5174 -105.3531 -104.3956 -0.6738 -0.6313 0.0604

JOB |

Energies

Energy Value Units
SCF Done: -1750.22681992 Eh
Zero-point correction 0.058266 Eh
Thermal correction to Energy 0.073320 Eh
Thermal correction to Enthalpy 0.074264 Eh
Thermal correction to Gibbs Free Energy 0.013121 Eh
Sum of electronic and zero-point Energies -1750.168554 Eh
Sum of electronic and thermal Energies -1750.153500 Eh
Sum of electronic and thermal Enthalpies -1750.152556 Eh
Sum of electronic and thermal Free Energies -1750.213699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5481 -2.8933 -0.0119 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9505 -105.9740 -104.3799 0.9800 0.0098 -0.0165

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