GENERAL INFO

Title: 000193252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 6 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: -1463.54901323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6797 5.8578 -0.1864 8.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7519 -134.1178 -146.1820 -18.2594 9.9523 -11.5967

JOB |

Energies

Energy Value Units
SCF Done: -1463.54895018 Eh
Zero-point correction 0.303607 Eh
Thermal correction to Energy 0.327241 Eh
Thermal correction to Enthalpy 0.328185 Eh
Thermal correction to Gibbs Free Energy 0.245389 Eh
Sum of electronic and zero-point Energies -1463.245343 Eh
Sum of electronic and thermal Energies -1463.221709 Eh
Sum of electronic and thermal Enthalpies -1463.220765 Eh
Sum of electronic and thermal Free Energies -1463.303561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5923 -1.7296 -1.4684 8.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0064 -153.9138 -141.3141 1.2293 -17.8921 0.5297

Report data Creative Commons License
This HTML file Creative Commons License