GENERAL INFO

Title: 000105530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 4 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: -1219.93188699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8318 3.6054 4.5168 7.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6373 -114.3751 -128.6415 9.8437 -3.8449 -0.7787

JOB |

Energies

Energy Value Units
SCF Done: -1219.93193541 Eh
Zero-point correction 0.272847 Eh
Thermal correction to Energy 0.293961 Eh
Thermal correction to Enthalpy 0.294905 Eh
Thermal correction to Gibbs Free Energy 0.221053 Eh
Sum of electronic and zero-point Energies -1219.659088 Eh
Sum of electronic and thermal Energies -1219.637975 Eh
Sum of electronic and thermal Enthalpies -1219.637031 Eh
Sum of electronic and thermal Free Energies -1219.710883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9162 3.9326 4.1372 7.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7106 -114.2093 -128.0940 10.2052 -4.3133 -1.6327

Report data Creative Commons License
This HTML file Creative Commons License