GENERAL INFO

Title: 000272207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2OS
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: -1470.93127212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5035 -2.6189 0.9627 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0896 -148.5108 -167.7436 5.3850 -5.8621 5.3090

JOB |

Energies

Energy Value Units
SCF Done: -1470.93112098 Eh
Zero-point correction 0.393619 Eh
Thermal correction to Energy 0.416012 Eh
Thermal correction to Enthalpy 0.416956 Eh
Thermal correction to Gibbs Free Energy 0.340733 Eh
Sum of electronic and zero-point Energies -1470.537502 Eh
Sum of electronic and thermal Energies -1470.515109 Eh
Sum of electronic and thermal Enthalpies -1470.514165 Eh
Sum of electronic and thermal Free Energies -1470.590388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1565 2.1571 0.8631 3.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2228 -160.6431 -166.9409 -1.6168 -3.6053 -6.5700

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