GENERAL INFO

Title: 000247699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3S
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: -1293.37755566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4370 6.2947 0.0208 6.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1419 -126.7527 -129.8074 -3.5244 0.1344 0.0465

JOB |

Energies

Energy Value Units
SCF Done: -1293.37755928 Eh
Zero-point correction 0.227348 Eh
Thermal correction to Energy 0.245451 Eh
Thermal correction to Enthalpy 0.246395 Eh
Thermal correction to Gibbs Free Energy 0.178730 Eh
Sum of electronic and zero-point Energies -1293.150211 Eh
Sum of electronic and thermal Energies -1293.132109 Eh
Sum of electronic and thermal Enthalpies -1293.131164 Eh
Sum of electronic and thermal Free Energies -1293.198830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4851 6.2759 -0.0059 6.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7712 -125.0737 -129.8097 -2.9274 0.0589 0.0490

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