GENERAL INFO

Title: 000152889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 4 S 1
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: -1501.30740226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2535 -0.2457 2.3533 6.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2163 -151.2181 -155.1676 0.7290 4.6854 -3.9580

JOB |

Energies

Energy Value Units
SCF Done: -1501.30739847 Eh
Zero-point correction 0.286862 Eh
Thermal correction to Energy 0.307738 Eh
Thermal correction to Enthalpy 0.308683 Eh
Thermal correction to Gibbs Free Energy 0.236436 Eh
Sum of electronic and zero-point Energies -1501.020536 Eh
Sum of electronic and thermal Energies -1500.999660 Eh
Sum of electronic and thermal Enthalpies -1500.998716 Eh
Sum of electronic and thermal Free Energies -1501.070962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2338 -0.2024 2.4088 6.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3994 -151.2524 -154.9121 0.9336 4.4703 -3.9530

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