GENERAL INFO

Title: 000055298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 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: -1420.13933748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3952 -0.9160 -0.9694 1.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4279 -161.3094 -156.7772 -4.6468 -1.4699 2.0798

JOB |

Energies

Energy Value Units
SCF Done: -1420.13944739 Eh
Zero-point correction 0.448478 Eh
Thermal correction to Energy 0.472494 Eh
Thermal correction to Enthalpy 0.473438 Eh
Thermal correction to Gibbs Free Energy 0.395008 Eh
Sum of electronic and zero-point Energies -1419.690970 Eh
Sum of electronic and thermal Energies -1419.666954 Eh
Sum of electronic and thermal Enthalpies -1419.666010 Eh
Sum of electronic and thermal Free Energies -1419.744439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 0.6096 -1.2238 1.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1745 -161.3969 -156.2587 -4.0633 2.5012 -0.9489

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