GENERAL INFO

Title: 000169838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 5 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: -1826.06445737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5844 -4.2706 -0.2196 6.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9714 -207.9073 -193.0484 -39.3727 5.7106 -7.5301

JOB |

Energies

Energy Value Units
SCF Done: -1826.06443712 Eh
Zero-point correction 0.468017 Eh
Thermal correction to Energy 0.500509 Eh
Thermal correction to Enthalpy 0.501453 Eh
Thermal correction to Gibbs Free Energy 0.398123 Eh
Sum of electronic and zero-point Energies -1825.596420 Eh
Sum of electronic and thermal Energies -1825.563928 Eh
Sum of electronic and thermal Enthalpies -1825.562984 Eh
Sum of electronic and thermal Free Energies -1825.666314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4987 4.3127 0.6817 6.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0658 -204.4952 -194.3443 38.2224 -1.3722 -7.2230

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