GENERAL INFO

Title: 000059864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1182.27970755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6180 -1.1854 -0.3421 2.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3564 -122.0258 -130.2265 1.7817 -3.0476 2.2476

JOB |

Energies

Energy Value Units
SCF Done: -1182.27973084 Eh
Zero-point correction 0.315676 Eh
Thermal correction to Energy 0.335551 Eh
Thermal correction to Enthalpy 0.336496 Eh
Thermal correction to Gibbs Free Energy 0.265938 Eh
Sum of electronic and zero-point Energies -1181.964055 Eh
Sum of electronic and thermal Energies -1181.944180 Eh
Sum of electronic and thermal Enthalpies -1181.943235 Eh
Sum of electronic and thermal Free Energies -1182.013793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6514 -1.1549 -0.2790 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8021 -121.4912 -130.4078 2.1299 -3.4428 1.6599

Report data Creative Commons License
This HTML file Creative Commons License