GENERAL INFO

Title: 000113915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1361.28869549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6954 1.5964 -1.8909 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7941 -148.5756 -152.0669 1.8013 4.4101 -1.0914

JOB |

Energies

Energy Value Units
SCF Done: -1361.28870872 Eh
Zero-point correction 0.449591 Eh
Thermal correction to Energy 0.473042 Eh
Thermal correction to Enthalpy 0.473986 Eh
Thermal correction to Gibbs Free Energy 0.394870 Eh
Sum of electronic and zero-point Energies -1360.839118 Eh
Sum of electronic and thermal Energies -1360.815667 Eh
Sum of electronic and thermal Enthalpies -1360.814723 Eh
Sum of electronic and thermal Free Energies -1360.893839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 -2.2225 1.1163 2.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6214 -148.1306 -151.3179 0.3237 -4.3006 0.4024

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