GENERAL INFO

Title: 000206582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3S
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: -1105.69079434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9104 4.2071 0.9465 6.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0148 -104.6250 -106.4897 1.4359 3.9354 2.6577

JOB |

Energies

Energy Value Units
SCF Done: -1105.69080300 Eh
Zero-point correction 0.245305 Eh
Thermal correction to Energy 0.262549 Eh
Thermal correction to Enthalpy 0.263493 Eh
Thermal correction to Gibbs Free Energy 0.198034 Eh
Sum of electronic and zero-point Energies -1105.445498 Eh
Sum of electronic and thermal Energies -1105.428254 Eh
Sum of electronic and thermal Enthalpies -1105.427310 Eh
Sum of electronic and thermal Free Energies -1105.492769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9863 -4.0788 1.1017 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4822 -104.2188 -105.7867 -0.2564 -5.5519 -3.2918

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