GENERAL INFO

Title: 000107255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 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: -1684.73422013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8955 0.5204 1.2338 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0510 -142.7860 -144.7833 13.3915 6.5781 -4.0487

JOB |

Energies

Energy Value Units
SCF Done: -1684.73420440 Eh
Zero-point correction 0.335864 Eh
Thermal correction to Energy 0.356410 Eh
Thermal correction to Enthalpy 0.357354 Eh
Thermal correction to Gibbs Free Energy 0.286718 Eh
Sum of electronic and zero-point Energies -1684.398340 Eh
Sum of electronic and thermal Energies -1684.377795 Eh
Sum of electronic and thermal Enthalpies -1684.376850 Eh
Sum of electronic and thermal Free Energies -1684.447486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5191 -1.4796 1.9754 6.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2047 -133.1138 -146.4031 14.2797 5.8704 -3.4142

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