GENERAL INFO

Title: 000177587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 3 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: -1521.48010041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5491 0.1061 -0.0052 0.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9465 -117.3018 -121.9490 10.3627 -1.2899 -0.5378

JOB |

Energies

Energy Value Units
SCF Done: -1521.48012045 Eh
Zero-point correction 0.178573 Eh
Thermal correction to Energy 0.193330 Eh
Thermal correction to Enthalpy 0.194274 Eh
Thermal correction to Gibbs Free Energy 0.134150 Eh
Sum of electronic and zero-point Energies -1521.301547 Eh
Sum of electronic and thermal Energies -1521.286790 Eh
Sum of electronic and thermal Enthalpies -1521.285846 Eh
Sum of electronic and thermal Free Energies -1521.345970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 -0.1097 0.0029 0.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3284 -117.4048 -122.0119 10.4292 0.0132 -0.0797

Report data Creative Commons License
This HTML file Creative Commons License