GENERAL INFO

Title: 000227815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2S
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: -1258.88042160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2577 -1.5939 -2.1855 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4532 -122.6214 -129.8397 -1.2952 6.5172 7.1941

JOB |

Energies

Energy Value Units
SCF Done: -1258.88045093 Eh
Zero-point correction 0.276869 Eh
Thermal correction to Energy 0.295121 Eh
Thermal correction to Enthalpy 0.296065 Eh
Thermal correction to Gibbs Free Energy 0.229032 Eh
Sum of electronic and zero-point Energies -1258.603582 Eh
Sum of electronic and thermal Energies -1258.585330 Eh
Sum of electronic and thermal Enthalpies -1258.584386 Eh
Sum of electronic and thermal Free Energies -1258.651419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2086 1.6691 -2.2025 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5303 -121.5534 -131.3978 -0.9220 -6.2334 -6.8652

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