GENERAL INFO

Title: 000150210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100095
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: -1770.86269301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6932 0.8199 -0.0183 4.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5698 -170.4245 -176.0172 21.3315 -5.2923 4.4340

JOB |

Energies

Energy Value Units
SCF Done: -1770.86263276 Eh
Zero-point correction 0.452717 Eh
Thermal correction to Energy 0.484809 Eh
Thermal correction to Enthalpy 0.485753 Eh
Thermal correction to Gibbs Free Energy 0.386738 Eh
Sum of electronic and zero-point Energies -1770.409916 Eh
Sum of electronic and thermal Energies -1770.377824 Eh
Sum of electronic and thermal Enthalpies -1770.376880 Eh
Sum of electronic and thermal Free Energies -1770.475895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5961 1.1906 0.3863 4.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4136 -165.9766 -177.5584 -9.3442 -9.5721 -0.6554

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