GENERAL INFO

Title: 000026430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 S 2
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: -1642.69939892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 -2.3150 -0.1068 2.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5148 -157.5575 -149.8086 -3.4323 6.3365 7.1164

JOB |

Energies

Energy Value Units
SCF Done: -1642.69945612 Eh
Zero-point correction 0.384714 Eh
Thermal correction to Energy 0.407856 Eh
Thermal correction to Enthalpy 0.408801 Eh
Thermal correction to Gibbs Free Energy 0.330562 Eh
Sum of electronic and zero-point Energies -1642.314742 Eh
Sum of electronic and thermal Energies -1642.291600 Eh
Sum of electronic and thermal Enthalpies -1642.290656 Eh
Sum of electronic and thermal Free Energies -1642.368894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6934 2.2770 -0.4718 2.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5057 -159.0749 -146.8705 -4.3808 -6.3697 -5.4801

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