GENERAL INFO

Title: 000247109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NS
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: -1911.96663400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2511 1.0327 0.5059 2.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3950 -128.8446 -130.8077 -5.3958 2.0992 0.8522

JOB |

Energies

Energy Value Units
SCF Done: -1911.96666728 Eh
Zero-point correction 0.212457 Eh
Thermal correction to Energy 0.228127 Eh
Thermal correction to Enthalpy 0.229072 Eh
Thermal correction to Gibbs Free Energy 0.167657 Eh
Sum of electronic and zero-point Energies -1911.754210 Eh
Sum of electronic and thermal Energies -1911.738540 Eh
Sum of electronic and thermal Enthalpies -1911.737596 Eh
Sum of electronic and thermal Free Energies -1911.799010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3357 -0.7796 -0.5704 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2631 -127.3284 -130.6442 5.1573 -2.4842 0.6996

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