GENERAL INFO

Title: 000051414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 O 4 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: -1829.96890963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0096 -2.2707 7.8451 8.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3121 -188.1732 -205.6117 17.6233 44.3200 -18.1997

JOB |

Energies

Energy Value Units
SCF Done: -1829.96885369 Eh
Zero-point correction 0.469854 Eh
Thermal correction to Energy 0.503094 Eh
Thermal correction to Enthalpy 0.504038 Eh
Thermal correction to Gibbs Free Energy 0.398815 Eh
Sum of electronic and zero-point Energies -1829.499000 Eh
Sum of electronic and thermal Energies -1829.465760 Eh
Sum of electronic and thermal Enthalpies -1829.464816 Eh
Sum of electronic and thermal Free Energies -1829.570039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0831 -4.5244 6.7658 8.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7030 -178.3916 -212.9281 6.5046 43.4825 -10.8323

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