GENERAL INFO

Title: 000266412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2S
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: -1013.99582797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7221 -1.1366 1.7821 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7764 -98.0888 -105.5161 -5.3679 0.3497 2.2567

JOB |

Energies

Energy Value Units
SCF Done: -1013.99577217 Eh
Zero-point correction 0.307479 Eh
Thermal correction to Energy 0.323951 Eh
Thermal correction to Enthalpy 0.324895 Eh
Thermal correction to Gibbs Free Energy 0.262509 Eh
Sum of electronic and zero-point Energies -1013.688293 Eh
Sum of electronic and thermal Energies -1013.671821 Eh
Sum of electronic and thermal Enthalpies -1013.670877 Eh
Sum of electronic and thermal Free Energies -1013.733263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8662 -1.1430 -1.6264 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1965 -103.8150 -106.2235 -0.3988 1.4494 1.6395

Report data Creative Commons License
This HTML file Creative Commons License