GENERAL INFO

Title: 000065940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 5 S 2
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: -1767.90816617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4209 -0.8441 5.2712 7.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8375 -132.8210 -147.2748 23.7671 -6.1719 3.9877

JOB |

Energies

Energy Value Units
SCF Done: -1767.90814073 Eh
Zero-point correction 0.268575 Eh
Thermal correction to Energy 0.291116 Eh
Thermal correction to Enthalpy 0.292060 Eh
Thermal correction to Gibbs Free Energy 0.213134 Eh
Sum of electronic and zero-point Energies -1767.639566 Eh
Sum of electronic and thermal Energies -1767.617025 Eh
Sum of electronic and thermal Enthalpies -1767.616080 Eh
Sum of electronic and thermal Free Energies -1767.695007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3323 -1.4697 5.2227 7.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1223 -138.2313 -145.2941 24.1334 -3.8949 4.4758

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