GENERAL INFO

Title: 000124952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 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: -1770.89503269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2704 -0.8920 -3.9761 8.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3580 -201.3540 -192.2654 14.8220 17.9933 -0.6368

JOB |

Energies

Energy Value Units
SCF Done: -1770.89514082 Eh
Zero-point correction 0.455932 Eh
Thermal correction to Energy 0.486487 Eh
Thermal correction to Enthalpy 0.487431 Eh
Thermal correction to Gibbs Free Energy 0.389381 Eh
Sum of electronic and zero-point Energies -1770.439209 Eh
Sum of electronic and thermal Energies -1770.408654 Eh
Sum of electronic and thermal Enthalpies -1770.407710 Eh
Sum of electronic and thermal Free Energies -1770.505760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2927 -2.4685 -3.1926 8.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7997 -202.8386 -191.6668 17.0307 14.4560 2.1881

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