GENERAL INFO

Title: 000281303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3OS2
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: -1421.06189251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3351 0.9574 0.4394 3.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3360 -96.3642 -109.9372 13.1600 -9.8906 9.5075

JOB |

Energies

Energy Value Units
SCF Done: -1421.06182940 Eh
Zero-point correction 0.174843 Eh
Thermal correction to Energy 0.189274 Eh
Thermal correction to Enthalpy 0.190218 Eh
Thermal correction to Gibbs Free Energy 0.131486 Eh
Sum of electronic and zero-point Energies -1420.886986 Eh
Sum of electronic and thermal Energies -1420.872555 Eh
Sum of electronic and thermal Enthalpies -1420.871611 Eh
Sum of electronic and thermal Free Energies -1420.930343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2236 -1.2796 -0.4529 3.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1391 -97.0485 -111.1388 -14.3713 11.0160 7.7860

Report data Creative Commons License
This HTML file Creative Commons License