GENERAL INFO

Title: 000268611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2OS2
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: -1213.60406802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9106 1.7633 0.0096 2.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2479 -74.4642 -81.7852 13.6548 0.0339 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1213.60408146 Eh
Zero-point correction 0.135358 Eh
Thermal correction to Energy 0.148063 Eh
Thermal correction to Enthalpy 0.149007 Eh
Thermal correction to Gibbs Free Energy 0.094868 Eh
Sum of electronic and zero-point Energies -1213.468724 Eh
Sum of electronic and thermal Energies -1213.456018 Eh
Sum of electronic and thermal Enthalpies -1213.455074 Eh
Sum of electronic and thermal Free Energies -1213.509214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9950 -1.6672 -0.0114 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9171 -73.8210 -81.7849 -14.7207 -0.0416 0.0152

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