GENERAL INFO

Title: 000227690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3S4
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: -2411.84296292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1872 -2.5444 2.0007 3.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3715 -150.0600 -169.4062 0.1521 -3.3809 0.7915

JOB |

Energies

Energy Value Units
SCF Done: -2411.84298344 Eh
Zero-point correction 0.280184 Eh
Thermal correction to Energy 0.303263 Eh
Thermal correction to Enthalpy 0.304207 Eh
Thermal correction to Gibbs Free Energy 0.224771 Eh
Sum of electronic and zero-point Energies -2411.562799 Eh
Sum of electronic and thermal Energies -2411.539721 Eh
Sum of electronic and thermal Enthalpies -2411.538776 Eh
Sum of electronic and thermal Free Energies -2411.618212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6414 1.0655 1.5486 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4202 -163.1819 -167.1227 4.4610 -0.9363 -3.4998

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