GENERAL INFO

Title: 000206237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3S
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: -1216.74072616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0622 -0.5152 -0.6467 2.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1566 -113.6263 -131.1998 2.0573 3.4154 5.4116

JOB |

Energies

Energy Value Units
SCF Done: -1216.74073749 Eh
Zero-point correction 0.256460 Eh
Thermal correction to Energy 0.273631 Eh
Thermal correction to Enthalpy 0.274575 Eh
Thermal correction to Gibbs Free Energy 0.209573 Eh
Sum of electronic and zero-point Energies -1216.484277 Eh
Sum of electronic and thermal Energies -1216.467107 Eh
Sum of electronic and thermal Enthalpies -1216.466163 Eh
Sum of electronic and thermal Free Energies -1216.531165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1473 -0.2566 0.5071 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5928 -111.3223 -132.5836 -2.8332 2.9064 -1.9551

Report data Creative Commons License
This HTML file Creative Commons License