GENERAL INFO

Title: 000244444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO5S
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: -1485.33494143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0760 -1.2806 -5.7264 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1870 -136.8122 -152.9359 5.8611 3.8061 -1.2883

JOB |

Energies

Energy Value Units
SCF Done: -1485.33493414 Eh
Zero-point correction 0.306928 Eh
Thermal correction to Energy 0.330653 Eh
Thermal correction to Enthalpy 0.331598 Eh
Thermal correction to Gibbs Free Energy 0.250503 Eh
Sum of electronic and zero-point Energies -1485.028006 Eh
Sum of electronic and thermal Energies -1485.004281 Eh
Sum of electronic and thermal Enthalpies -1485.003337 Eh
Sum of electronic and thermal Free Energies -1485.084431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 1.4315 -5.6913 5.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7144 -135.7334 -154.9541 7.3532 -3.4220 0.9750

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