GENERAL INFO

Title: 000232247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2S
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: -1205.46573193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4587 -0.0198 1.2935 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3853 -125.9910 -133.7176 5.3741 -5.2079 -3.2308

JOB |

Energies

Energy Value Units
SCF Done: -1205.46561555 Eh
Zero-point correction 0.358260 Eh
Thermal correction to Energy 0.377876 Eh
Thermal correction to Enthalpy 0.378820 Eh
Thermal correction to Gibbs Free Energy 0.307785 Eh
Sum of electronic and zero-point Energies -1205.107356 Eh
Sum of electronic and thermal Energies -1205.087740 Eh
Sum of electronic and thermal Enthalpies -1205.086795 Eh
Sum of electronic and thermal Free Energies -1205.157830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3891 0.2516 1.2917 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8367 -124.9839 -135.1079 6.1793 3.8529 1.5357

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