GENERAL INFO

Title: 000153519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 O 2 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: -1483.43565935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5268 -5.6162 -2.0412 7.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9819 -146.2787 -153.5800 27.5959 0.5686 5.2820

JOB |

Energies

Energy Value Units
SCF Done: -1483.43562644 Eh
Zero-point correction 0.324468 Eh
Thermal correction to Energy 0.347407 Eh
Thermal correction to Enthalpy 0.348351 Eh
Thermal correction to Gibbs Free Energy 0.270742 Eh
Sum of electronic and zero-point Energies -1483.111158 Eh
Sum of electronic and thermal Energies -1483.088220 Eh
Sum of electronic and thermal Enthalpies -1483.087276 Eh
Sum of electronic and thermal Free Energies -1483.164885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2958 -5.2643 -0.6698 7.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0255 -138.4797 -155.5016 15.6507 -5.9342 1.5926

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