GENERAL INFO

Title: 000023791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 1 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: -1416.90790656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6080 0.2211 -2.0863 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1597 -108.8800 -112.6805 -10.3022 7.2011 4.1921

JOB |

Energies

Energy Value Units
SCF Done: -1416.90795110 Eh
Zero-point correction 0.258434 Eh
Thermal correction to Energy 0.274656 Eh
Thermal correction to Enthalpy 0.275600 Eh
Thermal correction to Gibbs Free Energy 0.212043 Eh
Sum of electronic and zero-point Energies -1416.649517 Eh
Sum of electronic and thermal Energies -1416.633295 Eh
Sum of electronic and thermal Enthalpies -1416.632351 Eh
Sum of electronic and thermal Free Energies -1416.695908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6810 0.4089 1.9985 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4058 -108.7950 -110.6392 10.5929 4.7566 -3.9429

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