GENERAL INFO

Title: 000067032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1836.12751576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 5.0489 -2.6839 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4676 -141.8507 -138.6751 -6.9803 0.5034 -1.4616

JOB |

Energies

Energy Value Units
SCF Done: -1836.12751837 Eh
Zero-point correction 0.165283 Eh
Thermal correction to Energy 0.186099 Eh
Thermal correction to Enthalpy 0.187043 Eh
Thermal correction to Gibbs Free Energy 0.114956 Eh
Sum of electronic and zero-point Energies -1835.962235 Eh
Sum of electronic and thermal Energies -1835.941419 Eh
Sum of electronic and thermal Enthalpies -1835.940475 Eh
Sum of electronic and thermal Free Energies -1836.012563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 -5.0537 2.6869 5.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8373 -143.0452 -138.9539 7.4846 -0.6063 -1.0233

Report data Creative Commons License
This HTML file Creative Commons License