GENERAL INFO

Title: 000195822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118522
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: -1829.96685758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 0.2832 1.6882 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.8900 -187.1029 -213.0576 -25.5750 12.6339 -9.4418

JOB |

Energies

Energy Value Units
SCF Done: -1829.96684670 Eh
Zero-point correction 0.473117 Eh
Thermal correction to Energy 0.503965 Eh
Thermal correction to Enthalpy 0.504909 Eh
Thermal correction to Gibbs Free Energy 0.407836 Eh
Sum of electronic and zero-point Energies -1829.493730 Eh
Sum of electronic and thermal Energies -1829.462882 Eh
Sum of electronic and thermal Enthalpies -1829.461937 Eh
Sum of electronic and thermal Free Energies -1829.559011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 0.9298 1.4729 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5211 -200.5316 -204.0485 -30.0324 23.1078 -13.0120

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