GENERAL INFO

Title: 000224497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5S
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: -1422.77469731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 -0.5294 -0.0781 1.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0969 -175.0633 -127.1268 2.1348 14.3662 11.8392

JOB |

Energies

Energy Value Units
SCF Done: -1422.77468569 Eh
Zero-point correction 0.237784 Eh
Thermal correction to Energy 0.258823 Eh
Thermal correction to Enthalpy 0.259768 Eh
Thermal correction to Gibbs Free Energy 0.184373 Eh
Sum of electronic and zero-point Energies -1422.536902 Eh
Sum of electronic and thermal Energies -1422.515862 Eh
Sum of electronic and thermal Enthalpies -1422.514918 Eh
Sum of electronic and thermal Free Energies -1422.590312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1708 0.5241 -0.0834 1.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6608 -174.9627 -127.5962 2.6297 -14.4195 -12.3376

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