GENERAL INFO

Title: 000073224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 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: -1391.27928559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2359 1.1970 -0.2326 2.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1880 -94.0137 -96.9235 5.6227 -3.2630 -6.5913

JOB |

Energies

Energy Value Units
SCF Done: -1391.27932456 Eh
Zero-point correction 0.174442 Eh
Thermal correction to Energy 0.187294 Eh
Thermal correction to Enthalpy 0.188239 Eh
Thermal correction to Gibbs Free Energy 0.133713 Eh
Sum of electronic and zero-point Energies -1391.104883 Eh
Sum of electronic and thermal Energies -1391.092030 Eh
Sum of electronic and thermal Enthalpies -1391.091086 Eh
Sum of electronic and thermal Free Energies -1391.145611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3088 1.0352 0.2889 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6554 -88.6063 -101.5164 3.8122 -0.3483 -3.0924

Report data Creative Commons License
This HTML file Creative Commons License