GENERAL INFO

Title: 000059760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1549.80101806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6281 -1.3372 0.0916 6.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3849 -140.7157 -158.6191 1.7385 9.7786 -4.5716

JOB |

Energies

Energy Value Units
SCF Done: -1549.80101118 Eh
Zero-point correction 0.461157 Eh
Thermal correction to Energy 0.487542 Eh
Thermal correction to Enthalpy 0.488486 Eh
Thermal correction to Gibbs Free Energy 0.403869 Eh
Sum of electronic and zero-point Energies -1549.339854 Eh
Sum of electronic and thermal Energies -1549.313469 Eh
Sum of electronic and thermal Enthalpies -1549.312525 Eh
Sum of electronic and thermal Free Energies -1549.397142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3864 -1.2285 0.9287 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2781 -139.9567 -161.0150 4.9392 3.3604 -3.6606

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