GENERAL INFO

Title: 000237044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2S
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: -1218.27355136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1768 -7.3485 -0.0005 7.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6787 -114.0921 -138.5420 4.1818 0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1218.27355743 Eh
Zero-point correction 0.227177 Eh
Thermal correction to Energy 0.242070 Eh
Thermal correction to Enthalpy 0.243014 Eh
Thermal correction to Gibbs Free Energy 0.185975 Eh
Sum of electronic and zero-point Energies -1218.046380 Eh
Sum of electronic and thermal Energies -1218.031488 Eh
Sum of electronic and thermal Enthalpies -1218.030544 Eh
Sum of electronic and thermal Free Energies -1218.087582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1266 7.3564 -0.0005 7.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8630 -112.0915 -138.5422 4.0908 -0.0008 0.0011

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