GENERAL INFO

Title: 000187996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 2 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: -1584.26028953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4697 0.0670 0.9062 5.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7862 -134.9898 -124.6610 2.7360 -0.5732 -10.1675

JOB |

Energies

Energy Value Units
SCF Done: -1584.26022444 Eh
Zero-point correction 0.264632 Eh
Thermal correction to Energy 0.282082 Eh
Thermal correction to Enthalpy 0.283026 Eh
Thermal correction to Gibbs Free Energy 0.218029 Eh
Sum of electronic and zero-point Energies -1583.995592 Eh
Sum of electronic and thermal Energies -1583.978143 Eh
Sum of electronic and thermal Enthalpies -1583.977199 Eh
Sum of electronic and thermal Free Energies -1584.042195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4721 -0.1956 0.8692 5.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3342 -136.5619 -122.8970 3.6555 0.3355 9.0190

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