GENERAL INFO

Title: 000078537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1180.85583636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7047 -5.1214 -0.1240 5.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2503 -107.1994 -108.3603 -3.9256 -0.7184 0.6265

JOB |

Energies

Energy Value Units
SCF Done: -1180.85583525 Eh
Zero-point correction 0.247642 Eh
Thermal correction to Energy 0.266815 Eh
Thermal correction to Enthalpy 0.267759 Eh
Thermal correction to Gibbs Free Energy 0.198947 Eh
Sum of electronic and zero-point Energies -1180.608193 Eh
Sum of electronic and thermal Energies -1180.589020 Eh
Sum of electronic and thermal Enthalpies -1180.588076 Eh
Sum of electronic and thermal Free Energies -1180.656889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6906 -5.1303 -0.0067 5.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9284 -108.2705 -108.3938 -4.0415 -0.0058 0.0495

Report data Creative Commons License
This HTML file Creative Commons License