GENERAL INFO

Title: 000295788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S2
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: -1483.79742658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0710 1.3445 0.0656 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7589 -129.7891 -116.1277 0.9611 0.1672 -0.7462

JOB |

Energies

Energy Value Units
SCF Done: -1483.79742671 Eh
Zero-point correction 0.255562 Eh
Thermal correction to Energy 0.275586 Eh
Thermal correction to Enthalpy 0.276530 Eh
Thermal correction to Gibbs Free Energy 0.204419 Eh
Sum of electronic and zero-point Energies -1483.541864 Eh
Sum of electronic and thermal Energies -1483.521841 Eh
Sum of electronic and thermal Enthalpies -1483.520897 Eh
Sum of electronic and thermal Free Energies -1483.593007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9968 -1.4020 0.0107 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1923 -129.7004 -116.0845 -1.3324 -0.0275 -0.0830

Report data Creative Commons License
This HTML file Creative Commons License