GENERAL INFO

Title: 000112585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 2 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1736.90594842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3774 -3.5019 -3.8955 9.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4135 -55.3345 -190.6240 4.3935 -21.0727 -10.6875

JOB |

Energies

Energy Value Units
SCF Done: -1736.90589489 Eh
Zero-point correction 0.456605 Eh
Thermal correction to Energy 0.489572 Eh
Thermal correction to Enthalpy 0.490516 Eh
Thermal correction to Gibbs Free Energy 0.390888 Eh
Sum of electronic and zero-point Energies -1736.449290 Eh
Sum of electronic and thermal Energies -1736.416323 Eh
Sum of electronic and thermal Enthalpies -1736.415378 Eh
Sum of electronic and thermal Free Energies -1736.515007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8354 5.8097 -3.7836 9.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3347 -63.7601 -191.5816 -21.3740 19.4172 7.6633

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