GENERAL INFO

Title: 000111972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1751.24279917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6231 4.5615 -0.8948 19.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3183 -146.9048 -193.9884 -14.2893 7.9945 12.7432

JOB |

Energies

Energy Value Units
SCF Done: -1751.24275278 Eh
Zero-point correction 0.400182 Eh
Thermal correction to Energy 0.429519 Eh
Thermal correction to Enthalpy 0.430463 Eh
Thermal correction to Gibbs Free Energy 0.337459 Eh
Sum of electronic and zero-point Energies -1750.842571 Eh
Sum of electronic and thermal Energies -1750.813234 Eh
Sum of electronic and thermal Enthalpies -1750.812289 Eh
Sum of electronic and thermal Free Energies -1750.905294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8790 3.1026 1.5540 19.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8222 -142.8910 -196.8474 7.8292 10.0941 -2.9059

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