GENERAL INFO

Title: 000280912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2S
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: -1066.19388336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5098 2.1801 0.2737 5.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1109 -107.2926 -97.1769 -1.0487 -0.6514 -0.1718

JOB |

Energies

Energy Value Units
SCF Done: -1066.19390199 Eh
Zero-point correction 0.200082 Eh
Thermal correction to Energy 0.215353 Eh
Thermal correction to Enthalpy 0.216297 Eh
Thermal correction to Gibbs Free Energy 0.156541 Eh
Sum of electronic and zero-point Energies -1065.993820 Eh
Sum of electronic and thermal Energies -1065.978549 Eh
Sum of electronic and thermal Enthalpies -1065.977605 Eh
Sum of electronic and thermal Free Energies -1066.037361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5265 -2.0841 0.5502 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2443 -107.2819 -97.5688 -0.6730 1.2072 1.9703

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