GENERAL INFO

Title: 000156526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -1767.27324257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0431 -2.2932 1.7862 3.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7967 -161.7661 -144.9813 -3.2064 -10.1036 0.8262

JOB |

Energies

Energy Value Units
SCF Done: -1767.27325924 Eh
Zero-point correction 0.239018 Eh
Thermal correction to Energy 0.258360 Eh
Thermal correction to Enthalpy 0.259304 Eh
Thermal correction to Gibbs Free Energy 0.185833 Eh
Sum of electronic and zero-point Energies -1767.034241 Eh
Sum of electronic and thermal Energies -1767.014899 Eh
Sum of electronic and thermal Enthalpies -1767.013955 Eh
Sum of electronic and thermal Free Energies -1767.087427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9142 -1.8861 2.3246 3.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8266 -161.1338 -146.5008 -3.4079 -10.1135 4.4981

Report data Creative Commons License
This HTML file Creative Commons License