GENERAL INFO

Title: 000068895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -818.941821972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3943 0.1433 0.7583 2.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6456 -72.2172 -76.2366 4.9960 -3.6332 0.4448

JOB |

Energies

Energy Value Units
SCF Done: -818.941823961 Eh
Zero-point correction 0.189285 Eh
Thermal correction to Energy 0.199810 Eh
Thermal correction to Enthalpy 0.200754 Eh
Thermal correction to Gibbs Free Energy 0.153056 Eh
Sum of electronic and zero-point Energies -818.752539 Eh
Sum of electronic and thermal Energies -818.742014 Eh
Sum of electronic and thermal Enthalpies -818.741070 Eh
Sum of electronic and thermal Free Energies -818.788768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3946 -0.3137 0.7057 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2637 -73.1626 -76.3617 5.1954 3.3143 -0.8340

Report data Creative Commons License
This HTML file Creative Commons License