GENERAL INFO

Title: 000286555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2S
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: -1105.44010580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1679 0.8600 -0.2200 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2402 -103.1393 -101.9298 -9.5278 -4.3837 -1.8983

JOB |

Energies

Energy Value Units
SCF Done: -1105.44009639 Eh
Zero-point correction 0.230948 Eh
Thermal correction to Energy 0.246864 Eh
Thermal correction to Enthalpy 0.247808 Eh
Thermal correction to Gibbs Free Energy 0.184391 Eh
Sum of electronic and zero-point Energies -1105.209149 Eh
Sum of electronic and thermal Energies -1105.193232 Eh
Sum of electronic and thermal Enthalpies -1105.192288 Eh
Sum of electronic and thermal Free Energies -1105.255705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 0.5251 -0.3619 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3246 -100.7073 -101.5174 -9.7201 -3.2147 -0.9077

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