GENERAL INFO

Title: 000100334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 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: -1429.53157361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8479 -4.0715 -1.2575 8.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1143 -155.6821 -158.4649 1.1130 -1.4844 1.2638

JOB |

Energies

Energy Value Units
SCF Done: -1429.53163573 Eh
Zero-point correction 0.332818 Eh
Thermal correction to Energy 0.354835 Eh
Thermal correction to Enthalpy 0.355780 Eh
Thermal correction to Gibbs Free Energy 0.280381 Eh
Sum of electronic and zero-point Energies -1429.198818 Eh
Sum of electronic and thermal Energies -1429.176800 Eh
Sum of electronic and thermal Enthalpies -1429.175856 Eh
Sum of electronic and thermal Free Energies -1429.251254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9427 -4.0801 -0.0458 8.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9313 -153.7269 -158.9279 0.8959 -2.0335 0.4794

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