GENERAL INFO

Title: 000275252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2S2
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: -1519.42695903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 -2.1886 -0.8847 4.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9530 -113.5148 -130.5567 6.3828 -6.9933 8.2709

JOB |

Energies

Energy Value Units
SCF Done: -1519.42696698 Eh
Zero-point correction 0.219352 Eh
Thermal correction to Energy 0.236925 Eh
Thermal correction to Enthalpy 0.237870 Eh
Thermal correction to Gibbs Free Energy 0.171301 Eh
Sum of electronic and zero-point Energies -1519.207615 Eh
Sum of electronic and thermal Energies -1519.190042 Eh
Sum of electronic and thermal Enthalpies -1519.189097 Eh
Sum of electronic and thermal Free Energies -1519.255666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4888 1.6599 -1.3708 4.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8282 -120.0282 -125.8279 5.3611 3.5328 -11.3412

Report data Creative Commons License
This HTML file Creative Commons License