GENERAL INFO

Title: 000065135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 3 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1751.79019763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1481 4.9114 -1.7771 9.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9024 -93.2609 -187.9150 31.5638 -21.2319 9.2629

JOB |

Energies

Energy Value Units
SCF Done: -1751.79025231 Eh
Zero-point correction 0.413649 Eh
Thermal correction to Energy 0.444255 Eh
Thermal correction to Enthalpy 0.445199 Eh
Thermal correction to Gibbs Free Energy 0.349276 Eh
Sum of electronic and zero-point Energies -1751.376603 Eh
Sum of electronic and thermal Energies -1751.345998 Eh
Sum of electronic and thermal Enthalpies -1751.345053 Eh
Sum of electronic and thermal Free Energies -1751.440977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1863 -0.0939 1.3678 10.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0755 -73.1158 -186.3906 -0.9454 24.3919 0.4302

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