GENERAL INFO

Title: 000059012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1204.30655373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6192 -0.7916 -2.4761 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0954 -113.2945 -138.4716 12.9524 3.7311 7.4937

JOB |

Energies

Energy Value Units
SCF Done: -1204.30655046 Eh
Zero-point correction 0.335219 Eh
Thermal correction to Energy 0.355483 Eh
Thermal correction to Enthalpy 0.356427 Eh
Thermal correction to Gibbs Free Energy 0.282144 Eh
Sum of electronic and zero-point Energies -1203.971332 Eh
Sum of electronic and thermal Energies -1203.951067 Eh
Sum of electronic and thermal Enthalpies -1203.950123 Eh
Sum of electronic and thermal Free Energies -1204.024407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6032 -0.8378 2.4714 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6872 -112.5974 -138.4211 -12.9420 3.4912 -7.5893

Report data Creative Commons License
This HTML file Creative Commons License