GENERAL INFO

Title: 000137979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 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: -1699.55986945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1758 -4.8367 -0.2948 5.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9591 -146.8503 -148.7120 -2.0661 8.1187 -1.4789

JOB |

Energies

Energy Value Units
SCF Done: -1699.55984186 Eh
Zero-point correction 0.300703 Eh
Thermal correction to Energy 0.321455 Eh
Thermal correction to Enthalpy 0.322399 Eh
Thermal correction to Gibbs Free Energy 0.249631 Eh
Sum of electronic and zero-point Energies -1699.259138 Eh
Sum of electronic and thermal Energies -1699.238387 Eh
Sum of electronic and thermal Enthalpies -1699.237443 Eh
Sum of electronic and thermal Free Energies -1699.310211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7365 4.1169 1.9443 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7974 -142.5920 -146.6596 5.4764 -10.2167 -1.9499

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