GENERAL INFO

Title: 000043156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 O 3 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: -1715.59442398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0640 2.5440 0.8417 4.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3168 -176.9125 -181.9668 -38.2428 2.0335 -15.4235

JOB |

Energies

Energy Value Units
SCF Done: -1715.59437377 Eh
Zero-point correction 0.438797 Eh
Thermal correction to Energy 0.468170 Eh
Thermal correction to Enthalpy 0.469114 Eh
Thermal correction to Gibbs Free Energy 0.374750 Eh
Sum of electronic and zero-point Energies -1715.155577 Eh
Sum of electronic and thermal Energies -1715.126204 Eh
Sum of electronic and thermal Enthalpies -1715.125260 Eh
Sum of electronic and thermal Free Energies -1715.219623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9462 2.4614 1.3508 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0141 -175.0603 -188.0972 -40.1056 -4.3995 -12.0344

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