GENERAL INFO

Title: 000180971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 O 3 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: -1790.91611704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2692 -1.5752 0.7347 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4212 -152.7811 -136.0321 2.8452 -0.5810 3.5314

JOB |

Energies

Energy Value Units
SCF Done: -1790.91604493 Eh
Zero-point correction 0.303689 Eh
Thermal correction to Energy 0.327328 Eh
Thermal correction to Enthalpy 0.328272 Eh
Thermal correction to Gibbs Free Energy 0.249487 Eh
Sum of electronic and zero-point Energies -1790.612355 Eh
Sum of electronic and thermal Energies -1790.588717 Eh
Sum of electronic and thermal Enthalpies -1790.587772 Eh
Sum of electronic and thermal Free Energies -1790.666558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0541 -1.8254 -0.7856 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6837 -150.8846 -137.9597 -2.0119 -2.9971 -5.9608

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