GENERAL INFO

Title: 000237183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNS3
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: -2247.34999441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 -0.1285 -1.0081 1.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2467 -137.3153 -130.5103 -8.1339 -1.3007 -4.7292

JOB |

Energies

Energy Value Units
SCF Done: -2247.34998354 Eh
Zero-point correction 0.199210 Eh
Thermal correction to Energy 0.215956 Eh
Thermal correction to Enthalpy 0.216900 Eh
Thermal correction to Gibbs Free Energy 0.151209 Eh
Sum of electronic and zero-point Energies -2247.150774 Eh
Sum of electronic and thermal Energies -2247.134027 Eh
Sum of electronic and thermal Enthalpies -2247.133083 Eh
Sum of electronic and thermal Free Energies -2247.198775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2567 0.1212 1.0664 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7371 -144.6723 -128.9738 6.1329 -3.2923 2.5737

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