GENERAL INFO

Title: 000149375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1640.45734102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7100 4.8931 -1.2280 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6434 -190.2472 -176.5478 -38.0847 11.4377 12.3724

JOB |

Energies

Energy Value Units
SCF Done: -1640.45729330 Eh
Zero-point correction 0.435241 Eh
Thermal correction to Energy 0.463186 Eh
Thermal correction to Enthalpy 0.464130 Eh
Thermal correction to Gibbs Free Energy 0.373367 Eh
Sum of electronic and zero-point Energies -1640.022052 Eh
Sum of electronic and thermal Energies -1639.994107 Eh
Sum of electronic and thermal Enthalpies -1639.993163 Eh
Sum of electronic and thermal Free Energies -1640.083926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2624 4.3891 -1.6982 5.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4608 -179.0875 -179.4092 -29.5440 16.1909 12.0141

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