GENERAL INFO

Title: 000269103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3S
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: -1295.84154024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5894 -0.8918 4.2125 7.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5927 -123.1396 -132.5192 29.1429 24.8037 -4.7433

JOB |

Energies

Energy Value Units
SCF Done: -1295.84153124 Eh
Zero-point correction 0.272319 Eh
Thermal correction to Energy 0.292239 Eh
Thermal correction to Enthalpy 0.293183 Eh
Thermal correction to Gibbs Free Energy 0.222510 Eh
Sum of electronic and zero-point Energies -1295.569212 Eh
Sum of electronic and thermal Energies -1295.549293 Eh
Sum of electronic and thermal Enthalpies -1295.548348 Eh
Sum of electronic and thermal Free Energies -1295.619021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5365 -1.1449 4.2211 7.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0272 -121.9134 -133.3204 27.7431 24.7727 -3.7779

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