GENERAL INFO

Title: 000067071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -2046.02727293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5665 -2.7118 0.0487 11.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2097 -167.8494 -173.3712 25.0706 -4.7701 17.9713

JOB |

Energies

Energy Value Units
SCF Done: -2046.02721655 Eh
Zero-point correction 0.248085 Eh
Thermal correction to Energy 0.274964 Eh
Thermal correction to Enthalpy 0.275908 Eh
Thermal correction to Gibbs Free Energy 0.188289 Eh
Sum of electronic and zero-point Energies -2045.779132 Eh
Sum of electronic and thermal Energies -2045.752253 Eh
Sum of electronic and thermal Enthalpies -2045.751309 Eh
Sum of electronic and thermal Free Energies -2045.838928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9190 4.6802 0.0788 11.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0360 -159.2696 -173.5499 -23.7930 8.0160 17.0621

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