GENERAL INFO

Title: 000224755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4S4
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: -2200.75872635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 7.4379 0.8475 7.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0954 -135.8297 -136.3985 4.1436 -16.8223 3.5637

JOB |

Energies

Energy Value Units
SCF Done: -2200.75881308 Eh
Zero-point correction 0.265166 Eh
Thermal correction to Energy 0.282520 Eh
Thermal correction to Enthalpy 0.283464 Eh
Thermal correction to Gibbs Free Energy 0.219589 Eh
Sum of electronic and zero-point Energies -2200.493647 Eh
Sum of electronic and thermal Energies -2200.476293 Eh
Sum of electronic and thermal Enthalpies -2200.475349 Eh
Sum of electronic and thermal Free Energies -2200.539224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 7.4669 -0.7190 7.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2369 -132.8494 -133.6191 -2.4013 -13.8645 -2.9165

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