GENERAL INFO

Title: 000169066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 2 O 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: -1699.97493977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0818 -1.9674 0.2117 2.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2865 -138.4272 -186.9821 -1.0514 -6.5105 -5.5537

JOB |

Energies

Energy Value Units
SCF Done: -1699.97487352 Eh
Zero-point correction 0.467393 Eh
Thermal correction to Energy 0.495402 Eh
Thermal correction to Enthalpy 0.496346 Eh
Thermal correction to Gibbs Free Energy 0.408568 Eh
Sum of electronic and zero-point Energies -1699.507481 Eh
Sum of electronic and thermal Energies -1699.479471 Eh
Sum of electronic and thermal Enthalpies -1699.478527 Eh
Sum of electronic and thermal Free Energies -1699.566306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5630 -3.1846 -0.9012 3.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9277 -135.8991 -187.1461 4.7241 -8.4275 -1.6634

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