GENERAL INFO

Title: 000282513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2OS2
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: -1328.90112586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2963 -0.6892 0.3761 0.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2795 -101.2344 -101.0639 8.4061 3.4209 -2.5565

JOB |

Energies

Energy Value Units
SCF Done: -1328.90116599 Eh
Zero-point correction 0.174468 Eh
Thermal correction to Energy 0.188389 Eh
Thermal correction to Enthalpy 0.189333 Eh
Thermal correction to Gibbs Free Energy 0.132698 Eh
Sum of electronic and zero-point Energies -1328.726698 Eh
Sum of electronic and thermal Energies -1328.712777 Eh
Sum of electronic and thermal Enthalpies -1328.711833 Eh
Sum of electronic and thermal Free Energies -1328.768468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 -0.7536 0.3685 0.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6456 -91.7713 -101.0362 12.4946 4.1902 -0.8566

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