GENERAL INFO

Title: 000185312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 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: -1639.45732584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4904 2.8187 -2.6452 3.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1031 -139.3584 -134.6556 -6.4591 15.1149 -1.0918

JOB |

Energies

Energy Value Units
SCF Done: -1639.45730989 Eh
Zero-point correction 0.274588 Eh
Thermal correction to Energy 0.294820 Eh
Thermal correction to Enthalpy 0.295764 Eh
Thermal correction to Gibbs Free Energy 0.223396 Eh
Sum of electronic and zero-point Energies -1639.182722 Eh
Sum of electronic and thermal Energies -1639.162490 Eh
Sum of electronic and thermal Enthalpies -1639.161546 Eh
Sum of electronic and thermal Free Energies -1639.233914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6304 -3.3726 -1.8495 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9451 -134.0452 -132.5401 -8.0734 -10.9864 6.3453

Report data Creative Commons License
This HTML file Creative Commons License