GENERAL INFO

Title: 000106339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 4 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1763.05151497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2797 1.6393 -1.7158 13.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4041 -116.2533 -129.7125 -21.1106 8.9135 1.2142

JOB |

Energies

Energy Value Units
SCF Done: -1763.05153244 Eh
Zero-point correction 0.184049 Eh
Thermal correction to Energy 0.203962 Eh
Thermal correction to Enthalpy 0.204906 Eh
Thermal correction to Gibbs Free Energy 0.132694 Eh
Sum of electronic and zero-point Energies -1762.867484 Eh
Sum of electronic and thermal Energies -1762.847570 Eh
Sum of electronic and thermal Enthalpies -1762.846626 Eh
Sum of electronic and thermal Free Energies -1762.918839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0395 0.7744 1.9522 15.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3986 -115.4552 -130.3936 23.3885 7.6050 -0.8386

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