GENERAL INFO

Title: 000286363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3S
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: -1294.65168762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9888 -0.1410 -2.8548 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0736 -124.7725 -122.6863 -12.1413 -11.4774 -2.2626

JOB |

Energies

Energy Value Units
SCF Done: -1294.65169632 Eh
Zero-point correction 0.248659 Eh
Thermal correction to Energy 0.267642 Eh
Thermal correction to Enthalpy 0.268586 Eh
Thermal correction to Gibbs Free Energy 0.198284 Eh
Sum of electronic and zero-point Energies -1294.403037 Eh
Sum of electronic and thermal Energies -1294.384054 Eh
Sum of electronic and thermal Enthalpies -1294.383110 Eh
Sum of electronic and thermal Free Energies -1294.453412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4512 2.2010 -0.5872 4.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4637 -121.0950 -131.6968 1.8058 -3.8612 0.2112

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