GENERAL INFO

Title: 000233080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO3S
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: -1409.95202217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1762 3.1080 0.6949 4.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7868 -149.2561 -146.5311 5.0269 -3.9027 -4.0935

JOB |

Energies

Energy Value Units
SCF Done: -1409.95194552 Eh
Zero-point correction 0.290611 Eh
Thermal correction to Energy 0.310123 Eh
Thermal correction to Enthalpy 0.311067 Eh
Thermal correction to Gibbs Free Energy 0.241476 Eh
Sum of electronic and zero-point Energies -1409.661334 Eh
Sum of electronic and thermal Energies -1409.641823 Eh
Sum of electronic and thermal Enthalpies -1409.640878 Eh
Sum of electronic and thermal Free Energies -1409.710469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 3.8088 -1.1044 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1461 -143.0051 -147.1954 -13.7516 0.3372 3.5786

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