GENERAL INFO

Title: 000295827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4S
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: -1275.59356813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5646 -0.4433 0.5426 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5945 -134.7086 -133.9848 -3.8063 0.9308 0.8097

JOB |

Energies

Energy Value Units
SCF Done: -1275.59344369 Eh
Zero-point correction 0.340287 Eh
Thermal correction to Energy 0.359702 Eh
Thermal correction to Enthalpy 0.360646 Eh
Thermal correction to Gibbs Free Energy 0.289463 Eh
Sum of electronic and zero-point Energies -1275.253157 Eh
Sum of electronic and thermal Energies -1275.233742 Eh
Sum of electronic and thermal Enthalpies -1275.232797 Eh
Sum of electronic and thermal Free Energies -1275.303981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5664 -0.6731 0.1390 4.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1248 -135.1670 -133.4116 -3.8248 -1.5154 -0.0810

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