GENERAL INFO

Title: 000051239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 S 1
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: -1328.48112420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3009 1.7234 -0.8112 6.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7419 -121.7681 -147.6404 2.4134 -0.5782 -4.7094

JOB |

Energies

Energy Value Units
SCF Done: -1328.48116936 Eh
Zero-point correction 0.310498 Eh
Thermal correction to Energy 0.331064 Eh
Thermal correction to Enthalpy 0.332008 Eh
Thermal correction to Gibbs Free Energy 0.259183 Eh
Sum of electronic and zero-point Energies -1328.170671 Eh
Sum of electronic and thermal Energies -1328.150105 Eh
Sum of electronic and thermal Enthalpies -1328.149161 Eh
Sum of electronic and thermal Free Energies -1328.221986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4315 -1.4011 0.0413 6.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0513 -120.8959 -148.2649 -2.1830 1.5220 -1.5670

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