GENERAL INFO

Title: 000004304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 2 O 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: -1699.62856868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3183 5.1767 -0.6956 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2394 -167.2414 -128.3560 -7.6961 -8.9326 -9.3632

JOB |

Energies

Energy Value Units
SCF Done: -1699.62847512 Eh
Zero-point correction 0.313813 Eh
Thermal correction to Energy 0.336320 Eh
Thermal correction to Enthalpy 0.337264 Eh
Thermal correction to Gibbs Free Energy 0.258622 Eh
Sum of electronic and zero-point Energies -1699.314662 Eh
Sum of electronic and thermal Energies -1699.292155 Eh
Sum of electronic and thermal Enthalpies -1699.291211 Eh
Sum of electronic and thermal Free Energies -1699.369853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -5.0553 -1.3529 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2941 -170.3544 -126.5948 -6.8335 7.6103 4.4611

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