GENERAL INFO

Title: 000246655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2S
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: -1564.65468467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8129 5.3558 -2.0799 6.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2991 -130.4659 -108.0017 -10.6289 -11.4738 2.2475

JOB |

Energies

Energy Value Units
SCF Done: -1564.65467519 Eh
Zero-point correction 0.218224 Eh
Thermal correction to Energy 0.235871 Eh
Thermal correction to Enthalpy 0.236815 Eh
Thermal correction to Gibbs Free Energy 0.170389 Eh
Sum of electronic and zero-point Energies -1564.436451 Eh
Sum of electronic and thermal Energies -1564.418804 Eh
Sum of electronic and thermal Enthalpies -1564.417860 Eh
Sum of electronic and thermal Free Energies -1564.484286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 -0.1553 -5.9554 6.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2104 -111.3452 -126.5880 -15.4550 7.9552 4.5068

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