GENERAL INFO

Title: 000049883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1260.75538233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 -0.2271 1.1328 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2411 -122.7694 -146.0341 0.3764 -0.9744 -0.1896

JOB |

Energies

Energy Value Units
SCF Done: -1260.75535208 Eh
Zero-point correction 0.373993 Eh
Thermal correction to Energy 0.395419 Eh
Thermal correction to Enthalpy 0.396363 Eh
Thermal correction to Gibbs Free Energy 0.320761 Eh
Sum of electronic and zero-point Energies -1260.381359 Eh
Sum of electronic and thermal Energies -1260.359933 Eh
Sum of electronic and thermal Enthalpies -1260.358989 Eh
Sum of electronic and thermal Free Energies -1260.434591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 -0.1680 1.1059 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1919 -122.8588 -145.9581 0.9441 -0.4728 -0.2130

Report data Creative Commons License
This HTML file Creative Commons License