GENERAL INFO

Title: 000262363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168475
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: -1105.34203993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0759 -2.3831 2.3086 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4598 -95.7162 -114.1869 3.6951 2.3861 7.8982

JOB |

Energies

Energy Value Units
SCF Done: -1105.34200137 Eh
Zero-point correction 0.228414 Eh
Thermal correction to Energy 0.244819 Eh
Thermal correction to Enthalpy 0.245763 Eh
Thermal correction to Gibbs Free Energy 0.181881 Eh
Sum of electronic and zero-point Energies -1105.113587 Eh
Sum of electronic and thermal Energies -1105.097182 Eh
Sum of electronic and thermal Enthalpies -1105.096238 Eh
Sum of electronic and thermal Free Energies -1105.160120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 1.5162 -2.9116 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4306 -93.5400 -116.2219 -3.4198 -4.5273 1.0918

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