GENERAL INFO

Title: 000295450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO5S
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: -1905.44844413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7353 1.5449 1.8412 6.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8973 -165.2726 -161.9337 17.0434 25.9528 3.3926

JOB |

Energies

Energy Value Units
SCF Done: -1905.44848718 Eh
Zero-point correction 0.271598 Eh
Thermal correction to Energy 0.294088 Eh
Thermal correction to Enthalpy 0.295032 Eh
Thermal correction to Gibbs Free Energy 0.216787 Eh
Sum of electronic and zero-point Energies -1905.176889 Eh
Sum of electronic and thermal Energies -1905.154399 Eh
Sum of electronic and thermal Enthalpies -1905.153455 Eh
Sum of electronic and thermal Free Energies -1905.231701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3165 3.2256 -0.0101 6.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3383 -150.4004 -167.6665 33.9961 0.0138 2.4306

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