GENERAL INFO

Title: 000295578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3S2
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: -1539.31288318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3401 -2.7864 2.2093 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1247 -128.1891 -122.6305 7.3090 -0.3378 6.9019

JOB |

Energies

Energy Value Units
SCF Done: -1539.31285693 Eh
Zero-point correction 0.206804 Eh
Thermal correction to Energy 0.223750 Eh
Thermal correction to Enthalpy 0.224694 Eh
Thermal correction to Gibbs Free Energy 0.160238 Eh
Sum of electronic and zero-point Energies -1539.106052 Eh
Sum of electronic and thermal Energies -1539.089107 Eh
Sum of electronic and thermal Enthalpies -1539.088162 Eh
Sum of electronic and thermal Free Energies -1539.152619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4223 -3.1986 1.4225 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7971 -129.7460 -119.4049 6.2258 3.0112 4.3994

Report data Creative Commons License
This HTML file Creative Commons License