GENERAL INFO

Title: 000175668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 3 O 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: -1678.75120213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4537 1.3558 -0.1375 8.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0093 -137.0997 -143.2008 -4.5983 0.7006 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -1678.75116793 Eh
Zero-point correction 0.304617 Eh
Thermal correction to Energy 0.326534 Eh
Thermal correction to Enthalpy 0.327479 Eh
Thermal correction to Gibbs Free Energy 0.250416 Eh
Sum of electronic and zero-point Energies -1678.446551 Eh
Sum of electronic and thermal Energies -1678.424634 Eh
Sum of electronic and thermal Enthalpies -1678.423689 Eh
Sum of electronic and thermal Free Energies -1678.500752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5203 0.8484 -0.0989 8.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3726 -137.6791 -143.2016 -3.4132 0.9530 0.0932

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