GENERAL INFO

Title: 000247790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4S
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: -1348.86775447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0962 -4.8052 1.3698 10.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5359 -118.5315 -138.9077 -1.3519 -12.3027 3.1021

JOB |

Energies

Energy Value Units
SCF Done: -1348.86775058 Eh
Zero-point correction 0.256665 Eh
Thermal correction to Energy 0.277347 Eh
Thermal correction to Enthalpy 0.278292 Eh
Thermal correction to Gibbs Free Energy 0.204926 Eh
Sum of electronic and zero-point Energies -1348.611085 Eh
Sum of electronic and thermal Energies -1348.590403 Eh
Sum of electronic and thermal Enthalpies -1348.589459 Eh
Sum of electronic and thermal Free Energies -1348.662825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1964 4.5871 1.4461 10.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9077 -117.9391 -139.1388 -3.9531 11.9694 -2.7109

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