GENERAL INFO

Title: 000253347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3S2
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: -1464.87394755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9290 -1.0716 -1.0640 3.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6491 -119.2707 -121.8816 -0.7570 1.9558 0.0929

JOB |

Energies

Energy Value Units
SCF Done: -1464.87388103 Eh
Zero-point correction 0.280663 Eh
Thermal correction to Energy 0.298078 Eh
Thermal correction to Enthalpy 0.299023 Eh
Thermal correction to Gibbs Free Energy 0.231269 Eh
Sum of electronic and zero-point Energies -1464.593219 Eh
Sum of electronic and thermal Energies -1464.575803 Eh
Sum of electronic and thermal Enthalpies -1464.574858 Eh
Sum of electronic and thermal Free Energies -1464.642612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0233 -1.2793 0.2789 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5264 -119.5254 -121.0706 -1.7597 1.8449 0.8126

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