GENERAL INFO

Title: 000084395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 6 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: -1895.96422508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.0192 -7.7699 7.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2335 -186.0553 -158.2011 -34.4443 -0.0787 -0.1290

JOB |

Energies

Energy Value Units
SCF Done: -1895.96428979 Eh
Zero-point correction 0.245170 Eh
Thermal correction to Energy 0.268380 Eh
Thermal correction to Enthalpy 0.269324 Eh
Thermal correction to Gibbs Free Energy 0.189727 Eh
Sum of electronic and zero-point Energies -1895.719119 Eh
Sum of electronic and thermal Energies -1895.695910 Eh
Sum of electronic and thermal Enthalpies -1895.694966 Eh
Sum of electronic and thermal Free Energies -1895.774563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0897 7.7693 7.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8338 -150.4535 -148.9838 41.9951 -0.4966 0.0228

Report data Creative Commons License
This HTML file Creative Commons License