GENERAL INFO

Title: 000113697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 S 1
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: -990.772216979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3763 -1.0341 0.2052 3.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2592 -87.3293 -96.9941 -10.8064 -0.3611 2.6368

JOB |

Energies

Energy Value Units
SCF Done: -990.772238857 Eh
Zero-point correction 0.263831 Eh
Thermal correction to Energy 0.280653 Eh
Thermal correction to Enthalpy 0.281597 Eh
Thermal correction to Gibbs Free Energy 0.216680 Eh
Sum of electronic and zero-point Energies -990.508407 Eh
Sum of electronic and thermal Energies -990.491586 Eh
Sum of electronic and thermal Enthalpies -990.490642 Eh
Sum of electronic and thermal Free Energies -990.555559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5335 -0.0216 -0.1624 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8549 -92.5599 -96.8993 6.4882 -2.0735 -2.5798

Report data Creative Commons License
This HTML file Creative Commons License