GENERAL INFO

Title: 000005351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 6 S 3
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: -2296.21910218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -5.0311 -0.0005 5.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0183 -196.0297 -167.1543 -0.0397 22.1123 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -2296.21909475 Eh
Zero-point correction 0.286469 Eh
Thermal correction to Energy 0.313959 Eh
Thermal correction to Enthalpy 0.314903 Eh
Thermal correction to Gibbs Free Energy 0.223786 Eh
Sum of electronic and zero-point Energies -2295.932626 Eh
Sum of electronic and thermal Energies -2295.905135 Eh
Sum of electronic and thermal Enthalpies -2295.904191 Eh
Sum of electronic and thermal Free Energies -2295.995308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -5.0312 -0.0001 5.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7180 -194.8551 -166.4549 -0.0032 22.7731 -0.0009

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