GENERAL INFO

Title: 000225652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2S5
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: -2334.77659119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 3.9440 0.0047 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3279 -122.8268 -120.7136 -0.0008 17.2443 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2334.77658658 Eh
Zero-point correction 0.179861 Eh
Thermal correction to Energy 0.198764 Eh
Thermal correction to Enthalpy 0.199708 Eh
Thermal correction to Gibbs Free Energy 0.128012 Eh
Sum of electronic and zero-point Energies -2334.596726 Eh
Sum of electronic and thermal Energies -2334.577823 Eh
Sum of electronic and thermal Enthalpies -2334.576879 Eh
Sum of electronic and thermal Free Energies -2334.648575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0037 -3.9440 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4352 -118.6065 -113.7788 20.0279 0.0066 -0.0053

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