GENERAL INFO

Title: 000175372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -897.451274154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2853 -0.3408 0.3922 1.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3064 -81.6791 -87.4770 0.4254 0.0374 -2.7776

JOB |

Energies

Energy Value Units
SCF Done: -897.451258444 Eh
Zero-point correction 0.241762 Eh
Thermal correction to Energy 0.256510 Eh
Thermal correction to Enthalpy 0.257454 Eh
Thermal correction to Gibbs Free Energy 0.198769 Eh
Sum of electronic and zero-point Energies -897.209496 Eh
Sum of electronic and thermal Energies -897.194748 Eh
Sum of electronic and thermal Enthalpies -897.193804 Eh
Sum of electronic and thermal Free Energies -897.252490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3001 0.1968 0.4382 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7408 -81.2340 -88.0186 0.6924 0.3353 2.2585

Report data Creative Commons License
This HTML file Creative Commons License