GENERAL INFO

Title: 000279004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175722
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: -1410.13361573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1296 -1.0439 0.7832 2.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3877 -138.2755 -145.3781 -10.9358 1.2970 -14.6356

JOB |

Energies

Energy Value Units
SCF Done: -1410.13365545 Eh
Zero-point correction 0.289371 Eh
Thermal correction to Energy 0.310928 Eh
Thermal correction to Enthalpy 0.311872 Eh
Thermal correction to Gibbs Free Energy 0.235420 Eh
Sum of electronic and zero-point Energies -1409.844284 Eh
Sum of electronic and thermal Energies -1409.822728 Eh
Sum of electronic and thermal Enthalpies -1409.821783 Eh
Sum of electronic and thermal Free Energies -1409.898235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3918 -0.2392 0.6797 2.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4216 -123.3104 -150.4825 -9.8209 -6.6546 -9.8535

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