GENERAL INFO

Title: 000291558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2S
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: -1182.55852388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 4.0300 -0.8240 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7283 -121.5851 -121.5224 9.7445 -4.4105 5.0290

JOB |

Energies

Energy Value Units
SCF Done: -1182.55851156 Eh
Zero-point correction 0.261681 Eh
Thermal correction to Energy 0.279912 Eh
Thermal correction to Enthalpy 0.280856 Eh
Thermal correction to Gibbs Free Energy 0.210661 Eh
Sum of electronic and zero-point Energies -1182.296831 Eh
Sum of electronic and thermal Energies -1182.278600 Eh
Sum of electronic and thermal Enthalpies -1182.277655 Eh
Sum of electronic and thermal Free Energies -1182.347851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6509 -4.0333 0.3950 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4574 -123.6047 -119.9439 -8.4343 4.5851 4.2565

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