GENERAL INFO

Title: 000166383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 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: -1848.72076898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2620 2.5835 -1.4377 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8125 -202.3035 -199.5086 -5.1377 -2.1084 7.6010

JOB |

Energies

Energy Value Units
SCF Done: -1848.72081712 Eh
Zero-point correction 0.436450 Eh
Thermal correction to Energy 0.467325 Eh
Thermal correction to Enthalpy 0.468269 Eh
Thermal correction to Gibbs Free Energy 0.372783 Eh
Sum of electronic and zero-point Energies -1848.284367 Eh
Sum of electronic and thermal Energies -1848.253492 Eh
Sum of electronic and thermal Enthalpies -1848.252548 Eh
Sum of electronic and thermal Free Energies -1848.348034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2041 -2.8146 -0.9799 3.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8734 -203.9177 -197.1947 -4.3335 2.7532 -6.4757

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