GENERAL INFO

Title: 000263877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2S
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: -1106.41961930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2507 -3.5132 2.8402 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4490 -113.0174 -111.1262 5.4128 -5.6787 7.1053

JOB |

Energies

Energy Value Units
SCF Done: -1106.41957443 Eh
Zero-point correction 0.252491 Eh
Thermal correction to Energy 0.267584 Eh
Thermal correction to Enthalpy 0.268528 Eh
Thermal correction to Gibbs Free Energy 0.208025 Eh
Sum of electronic and zero-point Energies -1106.167083 Eh
Sum of electronic and thermal Energies -1106.151990 Eh
Sum of electronic and thermal Enthalpies -1106.151046 Eh
Sum of electronic and thermal Free Energies -1106.211549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3032 -4.5142 -0.0620 4.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6147 -118.1781 -104.9754 -8.3143 -0.1548 -0.3453

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