GENERAL INFO

Title: 000291933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6S
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: -1501.57625477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4828 0.3255 3.1140 7.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7151 -125.3003 -150.9959 -9.7707 16.8497 -2.0428

JOB |

Energies

Energy Value Units
SCF Done: -1501.57621141 Eh
Zero-point correction 0.306745 Eh
Thermal correction to Energy 0.331899 Eh
Thermal correction to Enthalpy 0.332844 Eh
Thermal correction to Gibbs Free Energy 0.246177 Eh
Sum of electronic and zero-point Energies -1501.269467 Eh
Sum of electronic and thermal Energies -1501.244312 Eh
Sum of electronic and thermal Enthalpies -1501.243368 Eh
Sum of electronic and thermal Free Energies -1501.330034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3505 -0.8981 -3.2703 7.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5200 -128.3167 -151.9515 11.9834 14.3192 -2.9898

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