GENERAL INFO

Title: 000065096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1462.36019523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6083 -6.6407 1.5902 15.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6698 -127.2588 -128.1251 1.0206 -12.0617 16.5550

JOB |

Energies

Energy Value Units
SCF Done: -1462.36018113 Eh
Zero-point correction 0.281452 Eh
Thermal correction to Energy 0.305054 Eh
Thermal correction to Enthalpy 0.305998 Eh
Thermal correction to Gibbs Free Energy 0.224679 Eh
Sum of electronic and zero-point Energies -1462.078729 Eh
Sum of electronic and thermal Energies -1462.055128 Eh
Sum of electronic and thermal Enthalpies -1462.054183 Eh
Sum of electronic and thermal Free Energies -1462.135502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9590 5.5288 2.5257 15.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0587 -111.5360 -141.3062 -0.8717 -1.8421 -5.2166

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