GENERAL INFO

Title: 000208146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122276
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: -1297.61261563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8769 1.8067 -3.0223 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9704 -122.5323 -145.4075 -4.2436 3.5327 1.5492

JOB |

Energies

Energy Value Units
SCF Done: -1297.61252014 Eh
Zero-point correction 0.359183 Eh
Thermal correction to Energy 0.379643 Eh
Thermal correction to Enthalpy 0.380587 Eh
Thermal correction to Gibbs Free Energy 0.310684 Eh
Sum of electronic and zero-point Energies -1297.253337 Eh
Sum of electronic and thermal Energies -1297.232877 Eh
Sum of electronic and thermal Enthalpies -1297.231933 Eh
Sum of electronic and thermal Free Energies -1297.301836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8316 1.8654 -3.0452 5.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7288 -122.0899 -145.3173 -3.1814 3.4344 -0.3099

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