GENERAL INFO

Title: 000233051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO3S
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: -1869.33025278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 2.7005 0.7333 2.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1674 -160.5359 -157.3370 2.7190 -3.7733 -3.1816

JOB |

Energies

Energy Value Units
SCF Done: -1869.33026194 Eh
Zero-point correction 0.280962 Eh
Thermal correction to Energy 0.302660 Eh
Thermal correction to Enthalpy 0.303604 Eh
Thermal correction to Gibbs Free Energy 0.226370 Eh
Sum of electronic and zero-point Energies -1869.049300 Eh
Sum of electronic and thermal Energies -1869.027602 Eh
Sum of electronic and thermal Enthalpies -1869.026658 Eh
Sum of electronic and thermal Free Energies -1869.103892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4026 2.8891 -0.6575 2.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1878 -158.5117 -157.3263 -3.9421 -3.2382 3.8905

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