GENERAL INFO

Title: 000040947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1243.52523639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3201 0.1251 -1.5484 1.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3768 -128.1669 -133.0926 -3.5148 -0.0527 1.2080

JOB |

Energies

Energy Value Units
SCF Done: -1243.52522794 Eh
Zero-point correction 0.363817 Eh
Thermal correction to Energy 0.384028 Eh
Thermal correction to Enthalpy 0.384972 Eh
Thermal correction to Gibbs Free Energy 0.315116 Eh
Sum of electronic and zero-point Energies -1243.161411 Eh
Sum of electronic and thermal Energies -1243.141200 Eh
Sum of electronic and thermal Enthalpies -1243.140256 Eh
Sum of electronic and thermal Free Energies -1243.210112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 0.0801 1.5679 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7560 -126.7317 -133.3525 -1.7064 -0.9986 1.2237

Report data Creative Commons License
This HTML file Creative Commons License