GENERAL INFO

Title: 000024672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 8 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: -2143.05118636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8535 5.6505 -1.6429 7.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6740 -181.9803 -198.8097 18.3079 -11.9657 2.8808

JOB |

Energies

Energy Value Units
SCF Done: -2143.05117847 Eh
Zero-point correction 0.256422 Eh
Thermal correction to Energy 0.282805 Eh
Thermal correction to Enthalpy 0.283750 Eh
Thermal correction to Gibbs Free Energy 0.196391 Eh
Sum of electronic and zero-point Energies -2142.794756 Eh
Sum of electronic and thermal Energies -2142.768373 Eh
Sum of electronic and thermal Enthalpies -2142.767429 Eh
Sum of electronic and thermal Free Energies -2142.854788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7998 5.6953 1.6125 7.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8250 -180.7625 -198.8937 -15.7626 -11.5735 -3.0770

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