GENERAL INFO

Title: 000226379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl3NO4S
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: -2675.51979751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2640 -0.7859 5.8756 6.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2646 -164.8821 -163.7710 -6.2778 14.9363 -1.6556

JOB |

Energies

Energy Value Units
SCF Done: -2675.51979140 Eh
Zero-point correction 0.280584 Eh
Thermal correction to Energy 0.306509 Eh
Thermal correction to Enthalpy 0.307453 Eh
Thermal correction to Gibbs Free Energy 0.219104 Eh
Sum of electronic and zero-point Energies -2675.239208 Eh
Sum of electronic and thermal Energies -2675.213283 Eh
Sum of electronic and thermal Enthalpies -2675.212339 Eh
Sum of electronic and thermal Free Energies -2675.300688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0172 -1.2219 5.8907 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5263 -161.3532 -164.2103 -4.5427 16.1256 -7.8620

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