GENERAL INFO

Title: 000207963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 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: -1471.01307701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8785 0.1068 -0.7672 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3858 -115.7479 -109.6930 -9.9970 -0.0898 -1.0668

JOB |

Energies

Energy Value Units
SCF Done: -1471.01300991 Eh
Zero-point correction 0.251976 Eh
Thermal correction to Energy 0.268582 Eh
Thermal correction to Enthalpy 0.269526 Eh
Thermal correction to Gibbs Free Energy 0.204517 Eh
Sum of electronic and zero-point Energies -1470.761034 Eh
Sum of electronic and thermal Energies -1470.744428 Eh
Sum of electronic and thermal Enthalpies -1470.743484 Eh
Sum of electronic and thermal Free Energies -1470.808493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8936 -0.0678 -0.6918 3.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2462 -115.4162 -109.6923 -8.9538 -2.4383 -0.3718

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