GENERAL INFO

Title: 000257207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1183.01156766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 -3.2724 1.2128 4.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2083 -111.4248 -106.8523 10.9878 0.0498 -3.2469

JOB |

Energies

Energy Value Units
SCF Done: -1183.01151050 Eh
Zero-point correction 0.278292 Eh
Thermal correction to Energy 0.297456 Eh
Thermal correction to Enthalpy 0.298400 Eh
Thermal correction to Gibbs Free Energy 0.230273 Eh
Sum of electronic and zero-point Energies -1182.733219 Eh
Sum of electronic and thermal Energies -1182.714055 Eh
Sum of electronic and thermal Enthalpies -1182.713110 Eh
Sum of electronic and thermal Free Energies -1182.781237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3236 3.6477 -0.6976 4.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8011 -110.1364 -110.5700 9.7563 -5.0579 3.1396

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