GENERAL INFO

Title: 000150211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 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: -1695.73785809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8804 0.8471 0.0622 5.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1650 -177.2502 -170.6704 -6.7199 -1.3243 0.8810

JOB |

Energies

Energy Value Units
SCF Done: -1695.73782154 Eh
Zero-point correction 0.448980 Eh
Thermal correction to Energy 0.479972 Eh
Thermal correction to Enthalpy 0.480916 Eh
Thermal correction to Gibbs Free Energy 0.385008 Eh
Sum of electronic and zero-point Energies -1695.288842 Eh
Sum of electronic and thermal Energies -1695.257850 Eh
Sum of electronic and thermal Enthalpies -1695.256905 Eh
Sum of electronic and thermal Free Energies -1695.352813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9182 -0.3708 -0.3738 5.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3872 -174.1780 -173.2769 -0.8769 -2.4809 -3.1856

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