GENERAL INFO

Title: 000173587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: -1942.12186770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4482 -5.2090 -0.1869 7.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7726 -204.6621 -212.9505 21.5327 -7.0470 -0.3330

JOB |

Energies

Energy Value Units
SCF Done: -1942.12172272 Eh
Zero-point correction 0.460231 Eh
Thermal correction to Energy 0.491315 Eh
Thermal correction to Enthalpy 0.492260 Eh
Thermal correction to Gibbs Free Energy 0.395173 Eh
Sum of electronic and zero-point Energies -1941.661492 Eh
Sum of electronic and thermal Energies -1941.630407 Eh
Sum of electronic and thermal Enthalpies -1941.629463 Eh
Sum of electronic and thermal Free Energies -1941.726549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3757 3.2520 2.3681 7.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6268 -211.7321 -212.4454 7.8129 15.2037 -0.2372

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