GENERAL INFO

Title: 000186231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 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: -1195.85990021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0003 -0.7020 2.9332 7.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4583 -130.2482 -125.8841 1.7041 17.5372 1.2905

JOB |

Energies

Energy Value Units
SCF Done: -1195.86006903 Eh
Zero-point correction 0.259584 Eh
Thermal correction to Energy 0.277403 Eh
Thermal correction to Enthalpy 0.278347 Eh
Thermal correction to Gibbs Free Energy 0.212248 Eh
Sum of electronic and zero-point Energies -1195.600485 Eh
Sum of electronic and thermal Energies -1195.582666 Eh
Sum of electronic and thermal Enthalpies -1195.581722 Eh
Sum of electronic and thermal Free Energies -1195.647821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2858 2.2386 0.0100 7.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5966 -120.4210 -130.1619 -20.3004 -0.0393 -0.0417

Report data Creative Commons License
This HTML file Creative Commons License