GENERAL INFO

Title: 000191593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -2066.86514472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5336 3.1533 -3.4689 6.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8601 -173.1962 -183.4678 -25.8358 -13.1046 -7.0559

JOB |

Energies

Energy Value Units
SCF Done: -2066.86510394 Eh
Zero-point correction 0.244200 Eh
Thermal correction to Energy 0.270037 Eh
Thermal correction to Enthalpy 0.270981 Eh
Thermal correction to Gibbs Free Energy 0.182923 Eh
Sum of electronic and zero-point Energies -2066.620904 Eh
Sum of electronic and thermal Energies -2066.595067 Eh
Sum of electronic and thermal Enthalpies -2066.594123 Eh
Sum of electronic and thermal Free Energies -2066.682181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5886 -2.3967 -3.9664 6.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8433 -176.9520 -180.4193 -28.4162 6.9182 8.2649

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