GENERAL INFO

Title: 000223315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NS
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: -1871.46831864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6035 -2.8139 0.3438 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0228 -124.5157 -124.2891 -7.3236 0.6047 1.1103

JOB |

Energies

Energy Value Units
SCF Done: -1871.46828569 Eh
Zero-point correction 0.156971 Eh
Thermal correction to Energy 0.172499 Eh
Thermal correction to Enthalpy 0.173443 Eh
Thermal correction to Gibbs Free Energy 0.110449 Eh
Sum of electronic and zero-point Energies -1871.311314 Eh
Sum of electronic and thermal Energies -1871.295786 Eh
Sum of electronic and thermal Enthalpies -1871.294842 Eh
Sum of electronic and thermal Free Energies -1871.357836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3429 2.9630 0.1596 3.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8884 -123.8554 -123.9829 9.5704 0.1761 0.2744

Report data Creative Commons License
This HTML file Creative Commons License