GENERAL INFO

Title: 000109711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 7 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: -1839.59666820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6278 -3.0611 -2.5316 4.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7506 -116.5512 -147.7486 17.2367 -2.5030 -2.2361

JOB |

Energies

Energy Value Units
SCF Done: -1839.59670907 Eh
Zero-point correction 0.217379 Eh
Thermal correction to Energy 0.239689 Eh
Thermal correction to Enthalpy 0.240633 Eh
Thermal correction to Gibbs Free Energy 0.165096 Eh
Sum of electronic and zero-point Energies -1839.379330 Eh
Sum of electronic and thermal Energies -1839.357020 Eh
Sum of electronic and thermal Enthalpies -1839.356076 Eh
Sum of electronic and thermal Free Energies -1839.431613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4284 2.4613 2.5447 4.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8571 -111.2651 -148.0977 -0.0052 1.7100 -2.5281

Report data Creative Commons License
This HTML file Creative Commons License