GENERAL INFO

Title: 000126536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1026.23177296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6617 -1.1048 1.9971 2.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2964 -83.4964 -82.3028 5.1038 -7.6481 -1.1949

JOB |

Energies

Energy Value Units
SCF Done: -1026.23177884 Eh
Zero-point correction 0.177492 Eh
Thermal correction to Energy 0.192286 Eh
Thermal correction to Enthalpy 0.193230 Eh
Thermal correction to Gibbs Free Energy 0.134980 Eh
Sum of electronic and zero-point Energies -1026.054287 Eh
Sum of electronic and thermal Energies -1026.039493 Eh
Sum of electronic and thermal Enthalpies -1026.038549 Eh
Sum of electronic and thermal Free Energies -1026.096799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9721 -0.3725 2.1355 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4919 -83.9817 -79.4076 1.9661 -6.6227 -1.2422

Report data Creative Commons License
This HTML file Creative Commons License