GENERAL INFO

Title: 000246667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3S
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: -1677.88603534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1309 -4.2771 4.8578 7.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1579 -153.1579 -123.5695 -5.5293 -18.6244 2.1277

JOB |

Energies

Energy Value Units
SCF Done: -1677.88605189 Eh
Zero-point correction 0.228776 Eh
Thermal correction to Energy 0.247298 Eh
Thermal correction to Enthalpy 0.248242 Eh
Thermal correction to Gibbs Free Energy 0.179470 Eh
Sum of electronic and zero-point Energies -1677.657276 Eh
Sum of electronic and thermal Energies -1677.638754 Eh
Sum of electronic and thermal Enthalpies -1677.637810 Eh
Sum of electronic and thermal Free Energies -1677.706582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8790 -4.7280 -4.6428 7.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0828 -154.2088 -123.5795 1.0270 -20.3465 0.0910

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