GENERAL INFO

Title: 000191305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 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: -2168.68951828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7607 3.3793 0.7857 5.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1057 -168.0377 -150.6881 9.6551 1.6925 4.9070

JOB |

Energies

Energy Value Units
SCF Done: -2168.68959230 Eh
Zero-point correction 0.236092 Eh
Thermal correction to Energy 0.256413 Eh
Thermal correction to Enthalpy 0.257357 Eh
Thermal correction to Gibbs Free Energy 0.185521 Eh
Sum of electronic and zero-point Energies -2168.453500 Eh
Sum of electronic and thermal Energies -2168.433180 Eh
Sum of electronic and thermal Enthalpies -2168.432235 Eh
Sum of electronic and thermal Free Energies -2168.504071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7368 3.2404 -1.3262 5.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1275 -171.8898 -149.8956 -11.5862 2.2843 -2.0126

Report data Creative Commons License
This HTML file Creative Commons License