GENERAL INFO

Title: 000213121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2S2
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: -1861.98603451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7090 -148.9506 -179.1888 -40.3059 -0.0040 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1861.98600553 Eh
Zero-point correction 0.353366 Eh
Thermal correction to Energy 0.380514 Eh
Thermal correction to Enthalpy 0.381458 Eh
Thermal correction to Gibbs Free Energy 0.290305 Eh
Sum of electronic and zero-point Energies -1861.632640 Eh
Sum of electronic and thermal Energies -1861.605492 Eh
Sum of electronic and thermal Enthalpies -1861.604548 Eh
Sum of electronic and thermal Free Energies -1861.695701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2019 -150.4613 -179.1881 -41.0333 0.0041 -0.0011

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