GENERAL INFO

Title: 000071347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3 O 5 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: -1867.21098145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2050 1.3766 -4.9946 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0941 -203.7584 -209.1220 10.1642 -2.7685 14.2354

JOB |

Energies

Energy Value Units
SCF Done: -1867.21079765 Eh
Zero-point correction 0.472396 Eh
Thermal correction to Energy 0.503745 Eh
Thermal correction to Enthalpy 0.504689 Eh
Thermal correction to Gibbs Free Energy 0.405522 Eh
Sum of electronic and zero-point Energies -1866.738402 Eh
Sum of electronic and thermal Energies -1866.707053 Eh
Sum of electronic and thermal Enthalpies -1866.706108 Eh
Sum of electronic and thermal Free Energies -1866.805275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9134 0.3380 -4.8072 5.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4966 -198.5510 -216.4846 1.3994 -5.4930 -11.0957

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