GENERAL INFO

Title: 000295480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.76026813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8073 1.3187 5.6305 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5976 -107.9191 -105.2470 -2.4213 -7.0015 1.8055

JOB |

Energies

Energy Value Units
SCF Done: -1143.76024373 Eh
Zero-point correction 0.250754 Eh
Thermal correction to Energy 0.268782 Eh
Thermal correction to Enthalpy 0.269726 Eh
Thermal correction to Gibbs Free Energy 0.200229 Eh
Sum of electronic and zero-point Energies -1143.509490 Eh
Sum of electronic and thermal Energies -1143.491462 Eh
Sum of electronic and thermal Enthalpies -1143.490518 Eh
Sum of electronic and thermal Free Energies -1143.560015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9360 -0.5326 5.7168 6.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1966 -108.7865 -104.5672 -0.9855 4.9906 0.1916

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