GENERAL INFO

Title: 000214367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N4OS2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.64126681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2210 2.1030 0.8303 12.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7950 -110.1291 -119.0943 -4.4667 0.7041 0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1595.64126292 Eh
Zero-point correction 0.308427 Eh
Thermal correction to Energy 0.330119 Eh
Thermal correction to Enthalpy 0.331063 Eh
Thermal correction to Gibbs Free Energy 0.256963 Eh
Sum of electronic and zero-point Energies -1595.332836 Eh
Sum of electronic and thermal Energies -1595.311144 Eh
Sum of electronic and thermal Enthalpies -1595.310199 Eh
Sum of electronic and thermal Free Energies -1595.384300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3129 -1.8998 0.7713 11.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7404 -109.8212 -118.0942 5.4984 -0.2245 -3.0548

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