GENERAL INFO

Title: 000287558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3S2
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: -1596.71461788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2516 -1.4117 0.9737 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8677 -151.5092 -119.5094 -45.1606 1.2551 -6.5287

JOB |

Energies

Energy Value Units
SCF Done: -1596.71461660 Eh
Zero-point correction 0.262782 Eh
Thermal correction to Energy 0.282744 Eh
Thermal correction to Enthalpy 0.283688 Eh
Thermal correction to Gibbs Free Energy 0.211256 Eh
Sum of electronic and zero-point Energies -1596.451834 Eh
Sum of electronic and thermal Energies -1596.431872 Eh
Sum of electronic and thermal Enthalpies -1596.430928 Eh
Sum of electronic and thermal Free Energies -1596.503360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2247 1.7264 0.2814 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6292 -141.2089 -123.3710 -45.6919 10.6812 9.5387

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