GENERAL INFO

Title: 000092016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 3 O 3 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: -2365.50233167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7859 -1.8145 -0.2413 14.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0984 -174.1161 -177.1080 14.0935 1.9789 6.9142

JOB |

Energies

Energy Value Units
SCF Done: -2365.50231210 Eh
Zero-point correction 0.331795 Eh
Thermal correction to Energy 0.359961 Eh
Thermal correction to Enthalpy 0.360905 Eh
Thermal correction to Gibbs Free Energy 0.269822 Eh
Sum of electronic and zero-point Energies -2365.170517 Eh
Sum of electronic and thermal Energies -2365.142351 Eh
Sum of electronic and thermal Enthalpies -2365.141407 Eh
Sum of electronic and thermal Free Energies -2365.232490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7370 -2.0308 0.8143 14.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2036 -169.7066 -181.7827 8.8743 -8.7103 -2.1558

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