GENERAL INFO

Title: 000217999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4S
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: -1350.10563697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5552 5.5818 1.8987 12.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3549 -129.3287 -132.5275 -22.6269 -5.8247 -1.3730

JOB |

Energies

Energy Value Units
SCF Done: -1350.10563375 Eh
Zero-point correction 0.278923 Eh
Thermal correction to Energy 0.300576 Eh
Thermal correction to Enthalpy 0.301521 Eh
Thermal correction to Gibbs Free Energy 0.224524 Eh
Sum of electronic and zero-point Energies -1349.826710 Eh
Sum of electronic and thermal Energies -1349.805057 Eh
Sum of electronic and thermal Enthalpies -1349.804113 Eh
Sum of electronic and thermal Free Energies -1349.881110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7139 -5.3211 -1.7524 12.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1964 -128.7883 -132.0456 23.9694 5.8496 -0.3105

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