GENERAL INFO

Title: 000192273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1410.78491274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9310 -0.2805 -1.1152 4.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4234 -116.4806 -114.3164 0.1436 6.5616 0.3574

JOB |

Energies

Energy Value Units
SCF Done: -1410.78496668 Eh
Zero-point correction 0.285388 Eh
Thermal correction to Energy 0.303359 Eh
Thermal correction to Enthalpy 0.304304 Eh
Thermal correction to Gibbs Free Energy 0.236327 Eh
Sum of electronic and zero-point Energies -1410.499579 Eh
Sum of electronic and thermal Energies -1410.481607 Eh
Sum of electronic and thermal Enthalpies -1410.480663 Eh
Sum of electronic and thermal Free Energies -1410.548639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9664 1.0100 -0.1536 4.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9480 -114.5884 -115.8147 5.0540 -2.0529 -1.2276

Report data Creative Commons License
This HTML file Creative Commons License