GENERAL INFO

Title: 000284390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179990
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: -1677.82897403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7672 -6.5421 4.7176 8.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7427 -149.8060 -126.0230 14.8372 2.1028 0.3132

JOB |

Energies

Energy Value Units
SCF Done: -1677.82898794 Eh
Zero-point correction 0.229012 Eh
Thermal correction to Energy 0.247505 Eh
Thermal correction to Enthalpy 0.248449 Eh
Thermal correction to Gibbs Free Energy 0.179515 Eh
Sum of electronic and zero-point Energies -1677.599976 Eh
Sum of electronic and thermal Energies -1677.581483 Eh
Sum of electronic and thermal Enthalpies -1677.580539 Eh
Sum of electronic and thermal Free Energies -1677.649473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -7.5460 2.9117 8.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8973 -145.5248 -125.7505 18.1054 4.0558 -4.5369

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