GENERAL INFO

Title: 000276459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO4S
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: -1869.54645954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -3.9687 -1.7061 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6596 -144.5592 -161.0628 0.6015 -11.0197 -3.9014

JOB |

Energies

Energy Value Units
SCF Done: -1869.54640656 Eh
Zero-point correction 0.290908 Eh
Thermal correction to Energy 0.315455 Eh
Thermal correction to Enthalpy 0.316399 Eh
Thermal correction to Gibbs Free Energy 0.231757 Eh
Sum of electronic and zero-point Energies -1869.255499 Eh
Sum of electronic and thermal Energies -1869.230952 Eh
Sum of electronic and thermal Enthalpies -1869.230008 Eh
Sum of electronic and thermal Free Energies -1869.314650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4694 -2.0210 3.8398 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5348 -149.5306 -159.0070 -3.0700 -3.1936 -10.0232

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