GENERAL INFO

Title: 000063796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 4 O 1 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: -1845.81380438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7696 -2.5907 -0.6780 3.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8017 -168.6156 -151.7086 -4.7665 -7.2862 6.9189

JOB |

Energies

Energy Value Units
SCF Done: -1845.81367397 Eh
Zero-point correction 0.295843 Eh
Thermal correction to Energy 0.317949 Eh
Thermal correction to Enthalpy 0.318894 Eh
Thermal correction to Gibbs Free Energy 0.240850 Eh
Sum of electronic and zero-point Energies -1845.517831 Eh
Sum of electronic and thermal Energies -1845.495725 Eh
Sum of electronic and thermal Enthalpies -1845.494780 Eh
Sum of electronic and thermal Free Energies -1845.572824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3923 -2.8338 -0.5782 3.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9266 -166.8960 -152.3074 -9.3076 -5.6001 8.1851

Report data Creative Commons License
This HTML file Creative Commons License