GENERAL INFO

Title: 000036417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1714.66128974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0186 2.9982 2.4778 5.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3464 -156.2979 -138.6493 -1.0936 4.2210 -0.3867

JOB |

Energies

Energy Value Units
SCF Done: -1714.66127370 Eh
Zero-point correction 0.284552 Eh
Thermal correction to Energy 0.303234 Eh
Thermal correction to Enthalpy 0.304178 Eh
Thermal correction to Gibbs Free Energy 0.236766 Eh
Sum of electronic and zero-point Energies -1714.376722 Eh
Sum of electronic and thermal Energies -1714.358039 Eh
Sum of electronic and thermal Enthalpies -1714.357095 Eh
Sum of electronic and thermal Free Energies -1714.424508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1008 2.6109 -2.7652 5.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4775 -156.6504 -139.0260 3.0271 4.2552 2.7194

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