GENERAL INFO

Title: 000230904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O6S
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: -1463.56489776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1985 1.7435 0.5849 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4096 -118.2207 -140.6911 0.1029 6.9355 -6.4868

JOB |

Energies

Energy Value Units
SCF Done: -1463.56485864 Eh
Zero-point correction 0.304379 Eh
Thermal correction to Energy 0.327638 Eh
Thermal correction to Enthalpy 0.328582 Eh
Thermal correction to Gibbs Free Energy 0.248311 Eh
Sum of electronic and zero-point Energies -1463.260479 Eh
Sum of electronic and thermal Energies -1463.237221 Eh
Sum of electronic and thermal Enthalpies -1463.236276 Eh
Sum of electronic and thermal Free Energies -1463.316547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1350 -1.7973 0.4141 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3231 -119.8210 -137.1684 1.4121 -7.7041 8.4266

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