GENERAL INFO

Title: 000080744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 10 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: -2195.27207498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3028 -8.0129 -1.5987 11.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8091 -161.4837 -184.2687 -15.8167 11.4499 -0.3280

JOB |

Energies

Energy Value Units
SCF Done: -2195.27204992 Eh
Zero-point correction 0.235842 Eh
Thermal correction to Energy 0.261732 Eh
Thermal correction to Enthalpy 0.262677 Eh
Thermal correction to Gibbs Free Energy 0.180414 Eh
Sum of electronic and zero-point Energies -2195.036208 Eh
Sum of electronic and thermal Energies -2195.010317 Eh
Sum of electronic and thermal Enthalpies -2195.009373 Eh
Sum of electronic and thermal Free Energies -2195.091636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2300 8.1916 0.9290 11.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0371 -160.7518 -184.6867 14.7681 -13.3610 -0.9416

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