GENERAL INFO

Title: 000063325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 F 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: -1892.07326585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2325 2.3243 2.0908 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9415 -159.7938 -157.9495 -8.7788 -6.8489 -5.2910

JOB |

Energies

Energy Value Units
SCF Done: -1892.07323976 Eh
Zero-point correction 0.313506 Eh
Thermal correction to Energy 0.337574 Eh
Thermal correction to Enthalpy 0.338518 Eh
Thermal correction to Gibbs Free Energy 0.254054 Eh
Sum of electronic and zero-point Energies -1891.759734 Eh
Sum of electronic and thermal Energies -1891.735666 Eh
Sum of electronic and thermal Enthalpies -1891.734721 Eh
Sum of electronic and thermal Free Energies -1891.819185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5527 3.0365 2.1198 4.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4106 -157.1406 -157.2990 -9.4901 -7.4842 -3.8954

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