GENERAL INFO

Title: 000188793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 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: -1520.15662353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9733 0.3925 0.2260 2.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9444 -106.8437 -132.9481 -6.5901 0.8110 3.3888

JOB |

Energies

Energy Value Units
SCF Done: -1520.15659601 Eh
Zero-point correction 0.292873 Eh
Thermal correction to Energy 0.313497 Eh
Thermal correction to Enthalpy 0.314441 Eh
Thermal correction to Gibbs Free Energy 0.240279 Eh
Sum of electronic and zero-point Energies -1519.863723 Eh
Sum of electronic and thermal Energies -1519.843099 Eh
Sum of electronic and thermal Enthalpies -1519.842155 Eh
Sum of electronic and thermal Free Energies -1519.916317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8969 -0.5664 0.4239 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4126 -105.1125 -133.0412 3.9893 2.1107 -0.0813

Report data Creative Commons License
This HTML file Creative Commons License