GENERAL INFO

Title: 000260080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4S2
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: -1691.79371335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3692 -0.1527 0.8041 4.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6919 -137.6281 -144.4292 -10.4810 -12.2644 -2.5565

JOB |

Energies

Energy Value Units
SCF Done: -1691.79377370 Eh
Zero-point correction 0.245852 Eh
Thermal correction to Energy 0.266312 Eh
Thermal correction to Enthalpy 0.267257 Eh
Thermal correction to Gibbs Free Energy 0.193152 Eh
Sum of electronic and zero-point Energies -1691.547921 Eh
Sum of electronic and thermal Energies -1691.527461 Eh
Sum of electronic and thermal Enthalpies -1691.526517 Eh
Sum of electronic and thermal Free Energies -1691.600622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3376 0.4949 -0.8362 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4018 -138.5976 -141.5484 15.4631 -7.4000 3.8328

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