GENERAL INFO

Title: 000005452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1720.01256068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 1.0729 -1.0359 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3571 -153.1074 -168.6276 -3.1426 -5.0470 7.3457

JOB |

Energies

Energy Value Units
SCF Done: -1720.01240237 Eh
Zero-point correction 0.422615 Eh
Thermal correction to Energy 0.445920 Eh
Thermal correction to Enthalpy 0.446864 Eh
Thermal correction to Gibbs Free Energy 0.368195 Eh
Sum of electronic and zero-point Energies -1719.589787 Eh
Sum of electronic and thermal Energies -1719.566482 Eh
Sum of electronic and thermal Enthalpies -1719.565538 Eh
Sum of electronic and thermal Free Energies -1719.644208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1950 -0.7945 1.0977 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5248 -151.3691 -169.0626 0.4713 3.3966 7.4394

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