GENERAL INFO

Title: 000149732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83011
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: -1770.85802644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5829 -2.8796 0.3944 6.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6816 -182.3153 -172.6348 -4.4687 0.1295 1.0520

JOB |

Energies

Energy Value Units
SCF Done: -1770.85805049 Eh
Zero-point correction 0.452263 Eh
Thermal correction to Energy 0.483774 Eh
Thermal correction to Enthalpy 0.484718 Eh
Thermal correction to Gibbs Free Energy 0.387374 Eh
Sum of electronic and zero-point Energies -1770.405788 Eh
Sum of electronic and thermal Energies -1770.374277 Eh
Sum of electronic and thermal Enthalpies -1770.373333 Eh
Sum of electronic and thermal Free Energies -1770.470676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7922 2.0751 -1.3295 6.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0740 -180.9374 -175.2353 11.4474 -4.0038 4.7164

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