GENERAL INFO

Title: 000152890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98500
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: -1501.29286759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2359 3.8142 1.6727 5.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0497 -144.4207 -154.9674 23.2163 -4.0444 4.5867

JOB |

Energies

Energy Value Units
SCF Done: -1501.29289608 Eh
Zero-point correction 0.286757 Eh
Thermal correction to Energy 0.307688 Eh
Thermal correction to Enthalpy 0.308633 Eh
Thermal correction to Gibbs Free Energy 0.236070 Eh
Sum of electronic and zero-point Energies -1501.006139 Eh
Sum of electronic and thermal Energies -1500.985208 Eh
Sum of electronic and thermal Enthalpies -1500.984263 Eh
Sum of electronic and thermal Free Energies -1501.056826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5359 -3.5087 1.7334 5.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6128 -149.1590 -154.4647 22.6062 3.1956 -4.4378

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