GENERAL INFO

Title: 000039715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26071
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: -1144.90705634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6545 -3.1051 -0.9687 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7187 -97.1414 -111.9068 2.7733 -1.8826 -0.9309

JOB |

Energies

Energy Value Units
SCF Done: -1144.90705639 Eh
Zero-point correction 0.270035 Eh
Thermal correction to Energy 0.289291 Eh
Thermal correction to Enthalpy 0.290235 Eh
Thermal correction to Gibbs Free Energy 0.221216 Eh
Sum of electronic and zero-point Energies -1144.637021 Eh
Sum of electronic and thermal Energies -1144.617766 Eh
Sum of electronic and thermal Enthalpies -1144.616821 Eh
Sum of electronic and thermal Free Energies -1144.685841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 2.8792 -1.6156 3.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8322 -98.4690 -111.9298 1.9442 1.4643 -2.0043

Report data Creative Commons License
This HTML file Creative Commons License