GENERAL INFO

Title: 000005680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1660.37612233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8933 -2.1718 5.6858 6.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0149 -124.6410 -145.9557 1.9459 -15.4671 9.9544

JOB |

Energies

Energy Value Units
SCF Done: -1660.37613257 Eh
Zero-point correction 0.286025 Eh
Thermal correction to Energy 0.307018 Eh
Thermal correction to Enthalpy 0.307962 Eh
Thermal correction to Gibbs Free Energy 0.232820 Eh
Sum of electronic and zero-point Energies -1660.090107 Eh
Sum of electronic and thermal Energies -1660.069115 Eh
Sum of electronic and thermal Enthalpies -1660.068171 Eh
Sum of electronic and thermal Free Energies -1660.143312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1224 -3.3800 -5.0159 6.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2484 -129.9893 -139.8756 -6.0983 -15.6744 -13.2613

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