GENERAL INFO

Title: 000259417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NS
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: -1873.91947620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2062 -2.0122 0.9180 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5276 -109.3158 -128.5899 10.5387 1.5218 -0.1021

JOB |

Energies

Energy Value Units
SCF Done: -1873.91948289 Eh
Zero-point correction 0.203912 Eh
Thermal correction to Energy 0.220446 Eh
Thermal correction to Enthalpy 0.221390 Eh
Thermal correction to Gibbs Free Energy 0.155829 Eh
Sum of electronic and zero-point Energies -1873.715571 Eh
Sum of electronic and thermal Energies -1873.699037 Eh
Sum of electronic and thermal Enthalpies -1873.698093 Eh
Sum of electronic and thermal Free Energies -1873.763654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1052 -2.1068 -1.0442 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6747 -107.8665 -128.5770 -11.1777 0.7135 1.0609

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