GENERAL INFO

Title: 000094975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 1 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: -1526.19443698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1289 -4.8372 -0.5450 5.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8556 -159.3514 -168.6597 -15.7644 -5.4016 -4.5173

JOB |

Energies

Energy Value Units
SCF Done: -1526.19435001 Eh
Zero-point correction 0.405354 Eh
Thermal correction to Energy 0.431894 Eh
Thermal correction to Enthalpy 0.432838 Eh
Thermal correction to Gibbs Free Energy 0.347514 Eh
Sum of electronic and zero-point Energies -1525.788996 Eh
Sum of electronic and thermal Energies -1525.762456 Eh
Sum of electronic and thermal Enthalpies -1525.761512 Eh
Sum of electronic and thermal Free Energies -1525.846836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0054 5.6510 -0.7337 5.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6850 -164.9332 -168.6846 2.6342 -1.6073 4.5995

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