GENERAL INFO

Title: 000129723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1257.19109565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9312 0.4031 -1.1372 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8633 -155.7190 -134.1540 16.3068 0.8930 0.9676

JOB |

Energies

Energy Value Units
SCF Done: -1257.19101491 Eh
Zero-point correction 0.308175 Eh
Thermal correction to Energy 0.327340 Eh
Thermal correction to Enthalpy 0.328285 Eh
Thermal correction to Gibbs Free Energy 0.258663 Eh
Sum of electronic and zero-point Energies -1256.882840 Eh
Sum of electronic and thermal Energies -1256.863675 Eh
Sum of electronic and thermal Enthalpies -1256.862730 Eh
Sum of electronic and thermal Free Energies -1256.932352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9536 -0.6010 -0.9593 4.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2338 -150.8743 -135.3011 20.9844 1.1403 -5.5930

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