GENERAL INFO

Title: 000036824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2 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: -1310.77642003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3972 -0.0302 0.4889 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0708 -110.2249 -89.6332 0.1371 -1.1456 -0.9981

JOB |

Energies

Energy Value Units
SCF Done: -1310.77641874 Eh
Zero-point correction 0.159599 Eh
Thermal correction to Energy 0.172747 Eh
Thermal correction to Enthalpy 0.173691 Eh
Thermal correction to Gibbs Free Energy 0.117482 Eh
Sum of electronic and zero-point Energies -1310.616820 Eh
Sum of electronic and thermal Energies -1310.603672 Eh
Sum of electronic and thermal Enthalpies -1310.602728 Eh
Sum of electronic and thermal Free Energies -1310.658937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3941 -0.0310 0.5096 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0209 -110.2254 -89.6495 0.1250 -1.0443 -0.9930

Report data Creative Commons License
This HTML file Creative Commons License