GENERAL INFO

Title: 000244445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO5S
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: -1292.67388494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6617 1.7244 -1.0191 2.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4111 -130.3121 -122.0322 1.9983 -8.1031 1.0875

JOB |

Energies

Energy Value Units
SCF Done: -1292.67387401 Eh
Zero-point correction 0.234250 Eh
Thermal correction to Energy 0.253515 Eh
Thermal correction to Enthalpy 0.254459 Eh
Thermal correction to Gibbs Free Energy 0.184367 Eh
Sum of electronic and zero-point Energies -1292.439624 Eh
Sum of electronic and thermal Energies -1292.420359 Eh
Sum of electronic and thermal Enthalpies -1292.419415 Eh
Sum of electronic and thermal Free Energies -1292.489507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6131 -1.7740 -1.0118 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6201 -129.5086 -122.2532 4.7109 7.3247 -0.6565

Report data Creative Commons License
This HTML file Creative Commons License