GENERAL INFO

Title: 000062865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1297.59521842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6552 -3.2847 -0.1750 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2024 -143.9701 -148.3738 -13.9029 7.2662 16.7682

JOB |

Energies

Energy Value Units
SCF Done: -1297.59520946 Eh
Zero-point correction 0.355245 Eh
Thermal correction to Energy 0.377460 Eh
Thermal correction to Enthalpy 0.378404 Eh
Thermal correction to Gibbs Free Energy 0.302717 Eh
Sum of electronic and zero-point Energies -1297.239965 Eh
Sum of electronic and thermal Energies -1297.217749 Eh
Sum of electronic and thermal Enthalpies -1297.216805 Eh
Sum of electronic and thermal Free Energies -1297.292493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 -3.9290 -0.1307 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1480 -152.3322 -148.8641 -12.4000 2.4271 18.5147

Report data Creative Commons License
This HTML file Creative Commons License