GENERAL INFO

Title: 000187282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3 S 1
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: -1144.76472395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7552 -6.0556 -0.0730 9.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1519 -99.5545 -109.7674 -17.4584 -0.4298 -0.2146

JOB |

Energies

Energy Value Units
SCF Done: -1144.76477874 Eh
Zero-point correction 0.268334 Eh
Thermal correction to Energy 0.285792 Eh
Thermal correction to Enthalpy 0.286736 Eh
Thermal correction to Gibbs Free Energy 0.222606 Eh
Sum of electronic and zero-point Energies -1144.496444 Eh
Sum of electronic and thermal Energies -1144.478987 Eh
Sum of electronic and thermal Enthalpies -1144.478043 Eh
Sum of electronic and thermal Free Energies -1144.542172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2687 6.6322 -0.0232 9.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1892 -102.0277 -109.7617 17.4317 0.0225 -0.0345

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