GENERAL INFO

Title: 000071423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 3 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: -1827.62389556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1822 1.7847 0.2004 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2276 -155.6548 -151.8182 -5.6763 0.0154 -2.4702

JOB |

Energies

Energy Value Units
SCF Done: -1827.62390564 Eh
Zero-point correction 0.275612 Eh
Thermal correction to Energy 0.297847 Eh
Thermal correction to Enthalpy 0.298791 Eh
Thermal correction to Gibbs Free Energy 0.220939 Eh
Sum of electronic and zero-point Energies -1827.348293 Eh
Sum of electronic and thermal Energies -1827.326059 Eh
Sum of electronic and thermal Enthalpies -1827.325114 Eh
Sum of electronic and thermal Free Energies -1827.402967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1500 -1.4758 1.0279 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3438 -155.9867 -151.4044 2.4266 -4.6063 1.5007

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