GENERAL INFO

Title: 000210223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.74845337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6050 0.9819 -0.0630 3.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4641 -125.1965 -118.4321 4.3046 1.5487 12.1783

JOB |

Energies

Energy Value Units
SCF Done: -1242.74843270 Eh
Zero-point correction 0.352685 Eh
Thermal correction to Energy 0.374241 Eh
Thermal correction to Enthalpy 0.375185 Eh
Thermal correction to Gibbs Free Energy 0.301140 Eh
Sum of electronic and zero-point Energies -1242.395747 Eh
Sum of electronic and thermal Energies -1242.374192 Eh
Sum of electronic and thermal Enthalpies -1242.373248 Eh
Sum of electronic and thermal Free Energies -1242.447292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1493 -1.2860 0.4571 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0997 -109.9478 -133.4992 -4.4545 -0.5919 5.0097

Report data Creative Commons License
This HTML file Creative Commons License