GENERAL INFO

Title: 000260867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O2S
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: -1425.91135197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 1.3291 0.5411 1.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8355 -138.1248 -151.8665 -23.3242 -11.2744 -5.3339

JOB |

Energies

Energy Value Units
SCF Done: -1425.91135054 Eh
Zero-point correction 0.347633 Eh
Thermal correction to Energy 0.371378 Eh
Thermal correction to Enthalpy 0.372322 Eh
Thermal correction to Gibbs Free Energy 0.290889 Eh
Sum of electronic and zero-point Energies -1425.563718 Eh
Sum of electronic and thermal Energies -1425.539972 Eh
Sum of electronic and thermal Enthalpies -1425.539028 Eh
Sum of electronic and thermal Free Energies -1425.620461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6896 -1.3659 -0.5276 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4969 -140.3916 -151.7482 22.9121 10.7698 -5.9441

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