GENERAL INFO

Title: 000123899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1259.98340251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0476 -2.9087 0.0803 2.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
4.9494 -107.9991 -140.2478 -0.5426 0.4457 -0.7774

JOB |

Energies

Energy Value Units
SCF Done: -1259.98340210 Eh
Zero-point correction 0.361931 Eh
Thermal correction to Energy 0.384751 Eh
Thermal correction to Enthalpy 0.385695 Eh
Thermal correction to Gibbs Free Energy 0.310123 Eh
Sum of electronic and zero-point Energies -1259.621471 Eh
Sum of electronic and thermal Energies -1259.598652 Eh
Sum of electronic and thermal Enthalpies -1259.597707 Eh
Sum of electronic and thermal Free Energies -1259.673279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.4213 0.0035 2.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
4.9529 -108.5256 -140.2678 -0.0026 -0.0187 -0.0100

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